(2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C54H55FO10 — CID 134936588

IUPAC(2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESF[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H55FO10/c55-52-50(59-34-41-25-13-4-14-26-41)49(47-45(62-52)37-61-53(64-47)43-29-17-6-18-30-43)65-54-51(60-35-42-27-15-5-16-28-42)48(58-33-40-23-11-3-12-24-40)46(57-32-39-21-9-2-10-22-39)44(63-54)36-56-31-38-19-7-1-8-20-38/h1-30,44-54H,31-37H2/t44-,45-,46+,47+,48+,49+,50-,51-,52-,53+,54+/m1/s1
InChIKeyWUCJDYAHFAMGTH-LMUXYXTGSA-N
MW883.02 g/mol
LogP9.46
Rot. Bonds19

About (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134936588) has the molecular formula C54H55FO10 and a molecular weight of 883.02 g/mol. Its IUPAC name is (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID134936588
Molecular FormulaC54H55FO10
Molecular Weight883.02 g/mol
Exact Mass882.38
IUPAC Name(2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESF[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H55FO10/c55-52-50(59-34-41-25-13-4-14-26-41)49(47-45(62-52)37-61-53(64-47)43-29-17-6-18-30-43)65-54-51(60-35-42-27-15-5-16-28-42)48(58-33-40-23-11-3-12-24-40)46(57-32-39-21-9-2-10-22-39)44(63-54)36-56-31-38-19-7-1-8-20-38/h1-30,44-54H,31-37H2/t44-,45-,46+,47+,48+,49+,50-,51-,52-,53+,54+/m1/s1
InChIKeyWUCJDYAHFAMGTH-LMUXYXTGSA-N
XLogP9.46
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.02
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102396173
(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7,8-bis[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 162786707
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-7-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102244235
(2R,4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11343568
(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101414844
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102240967
(4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101206015
(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 10581495
(2S,3S,4R,5R,6R)-2-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101154754
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10533557
(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10772085
(4aR,6S,7S,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 102327023

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134936588) is (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is F[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is WUCJDYAHFAMGTH-LMUXYXTGSA-N. The full InChI is InChI=1S/C54H55FO10/c55-52-50(59-34-41-25-13-4-14-26-41)49(47-45(62-52)37-61-53(64-47)43-29-17-6-18-30-43)65-54-51(60-35-42-27-15-5-16-28-42)48(58-33-40-23-11-3-12-24-40)46(57-32-39-21-9-2-10-22-39)44(63-54)36-56-31-38-19-7-1-8-20-38/h1-30,44-54H,31-37H2/t44-,45-,46+,47+,48+,49+,50-,51-,52-,53+,54+/m1/s1.
What are the key properties of (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 883.02 g/mol, XLogP of 9.46, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134936588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).