(4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol

C87H94F2O16 — CID 158866324

IUPAC(4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol
SMILESCC1(C)OC[C@H]2O[C@@H](OCC(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccc4ccccc4c3)OCc3ccccc3)[C@@H](F)C2O1.OC[C@H]1O[C@@H](OCC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccc3ccccc3c2)OCc2ccccc2)[C@@H](F)C1O
InChIInChI=1S/C45H49FO8.C42H45FO8/c1-45(2)52-31-40-43(54-45)41(46)44(53-40)51-30-39(49-27-33-16-8-4-9-17-33)42(50-28-34-18-10-5-11-19-34)38(48-26-32-14-6-3-7-15-32)29-47-25-35-22-23-36-20-12-13-21-37(36)24-35;43-39-40(45)36(23-44)51-42(39)50-29-38(48-26-31-14-6-2-7-15-31)41(49-27-32-16-8-3-9-17-32)37(47-25-30-12-4-1-5-13-30)28-46-24-33-20-21-34-18-10-11-19-35(34)22-33/h3-24,38-44H,25-31H2,1-2H3;1-22,36-42,44-45H,23-29H2/t38?,39?,40-,41+,42?,43?,44-;36-,37?,38?,39+,40?,41?,42-/m11/s1
InChIKeyJBGUOLJNKHMFRG-RPMRYQFPSA-N
MW1433.69 g/mol
LogP14.89
Rot. Bonds37

About (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol

(4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol (PubChem CID 158866324) has the molecular formula C87H94F2O16 and a molecular weight of 1433.69 g/mol. Its IUPAC name is (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol.

Molecular Properties

Compound Name(4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol
PubChem CID158866324
Molecular FormulaC87H94F2O16
Molecular Weight1433.69 g/mol
Exact Mass1432.65
IUPAC Name(4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol
SMILESCC1(C)OC[C@H]2O[C@@H](OCC(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccc4ccccc4c3)OCc3ccccc3)[C@@H](F)C2O1.OC[C@H]1O[C@@H](OCC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccc3ccccc3c2)OCc2ccccc2)[C@@H](F)C1O
InChIInChI=1S/C45H49FO8.C42H45FO8/c1-45(2)52-31-40-43(54-45)41(46)44(53-40)51-30-39(49-27-33-16-8-4-9-17-33)42(50-28-34-18-10-5-11-19-34)38(48-26-32-14-6-3-7-15-32)29-47-25-35-22-23-36-20-12-13-21-37(36)24-35;43-39-40(45)36(23-44)51-42(39)50-29-38(48-26-31-14-6-2-7-15-31)41(49-27-32-16-8-3-9-17-32)37(47-25-30-12-4-1-5-13-30)28-46-24-33-20-21-34-18-10-11-19-35(34)22-33/h3-24,38-44H,25-31H2,1-2H3;1-22,36-42,44-45H,23-29H2/t38?,39?,40-,41+,42?,43?,44-;36-,37?,38?,39+,40?,41?,42-/m11/s1
InChIKeyJBGUOLJNKHMFRG-RPMRYQFPSA-N
XLogP14.89
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.69
LogP ≤ 514.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol with MolForge

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Related Compounds

[4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-yl] N,N-dimethylcarbamate
CID 134222070
(2R,4S,5R)-2-ethyl-4-methoxy-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-3-phenylmethoxyoxolane;(2R,4S,5R)-2-(hydroxymethyl)-4-methoxy-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol
CID 159078518
(2S,3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(naphthalen-2-ylmethoxy)-2,3-bis(phenylmethoxy)butan-1-ol
CID 25193976
benzyl [5-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,3R,5R)-2-ethyl-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-yl] phosphate
CID 159669661
N-[(4aR,6R,7S,8S,8aR)-8-hydroxy-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 124804211
benzyl [5-[(2R,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2,3,4-tris(phenylmethoxy)pentyl] [(2R,5R)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-2-(phenylmethoxymethyl)oxolan-3-yl] phosphate
CID 146946019
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
(3S,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 146027493
(4aR,6S,7R,8S,8aR)-2,2-dimethyl-7-phenylmethoxy-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10952926
[4-fluoro-5-[5-[[4-fluoro-5-[5-hydroxy-2,3,4-tris(phenylmethoxy)pentoxy]-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-phenylmethoxyphosphanyl]oxy-2,3,4-tris(phenylmethoxy)pentoxy]-2-(phenylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 134221745
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol?
The IUPAC name of (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol (CID 158866324) is (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol.
What is the SMILES notation for (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol?
The canonical SMILES for (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol is CC1(C)OC[C@H]2O[C@@H](OCC(OCc3ccccc3)C(OCc3ccccc3)C(COCc3ccc4ccccc4c3)OCc3ccccc3)[C@@H](F)C2O1.OC[C@H]1O[C@@H](OCC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccc3ccccc3c2)OCc2ccccc2)[C@@H](F)C1O.
What is the InChIKey of (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol?
The InChIKey is JBGUOLJNKHMFRG-RPMRYQFPSA-N. The full InChI is InChI=1S/C45H49FO8.C42H45FO8/c1-45(2)52-31-40-43(54-45)41(46)44(53-40)51-30-39(49-27-33-16-8-4-9-17-33)42(50-28-34-18-10-5-11-19-34)38(48-26-32-14-6-3-7-15-32)29-47-25-35-22-23-36-20-12-13-21-37(36)24-35;43-39-40(45)36(23-44)51-42(39)50-29-38(48-26-31-14-6-2-7-15-31)41(49-27-32-16-8-3-9-17-32)37(47-25-30-12-4-1-5-13-30)28-46-24-33-20-21-34-18-10-11-19-35(34)22-33/h3-24,38-44H,25-31H2,1-2H3;1-22,36-42,44-45H,23-29H2/t38?,39?,40-,41+,42?,43?,44-;36-,37?,38?,39+,40?,41?,42-/m11/s1.
What are the key properties of (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol?
(4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol has a molecular weight of 1433.69 g/mol, XLogP of 14.89, 37 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S)-7-fluoro-2,2-dimethyl-6-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine;(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol is sourced from PubChem (CID 158866324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).