(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

C32H42O11 — CID 146027493

IUPAC(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
SMILESCC1(C)OCC([C@@H]2O[C@H]3OC(C)(C)OC3[C@H]2O[C@@H]2OC(CO)[C@H](O)[C@H](OCc3ccccc3)C2OCc2ccccc2)O1
InChIInChI=1S/C32H42O11/c1-31(2)37-18-22(41-31)24-26(28-30(39-24)43-32(3,4)42-28)40-29-27(36-17-20-13-9-6-10-14-20)25(23(34)21(15-33)38-29)35-16-19-11-7-5-8-12-19/h5-14,21-30,33-34H,15-18H2,1-4H3/t21?,22?,23-,24-,25-,26-,27?,28?,29-,30-/m0/s1
InChIKeyYCFWHHRJESLYDT-VWFLUCQNSA-N
MW602.68 g/mol
LogP2.65
Rot. Bonds10

About (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

(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 (PubChem CID 146027493) has the molecular formula C32H42O11 and a molecular weight of 602.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146027493
Molecular FormulaC32H42O11
Molecular Weight602.68 g/mol
Exact Mass602.27
IUPAC Name(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
SMILESCC1(C)OCC([C@@H]2O[C@H]3OC(C)(C)OC3[C@H]2O[C@@H]2OC(CO)[C@H](O)[C@H](OCc3ccccc3)C2OCc2ccccc2)O1
InChIInChI=1S/C32H42O11/c1-31(2)37-18-22(41-31)24-26(28-30(39-24)43-32(3,4)42-28)40-29-27(36-17-20-13-9-6-10-14-20)25(23(34)21(15-33)38-29)35-16-19-11-7-5-8-12-19/h5-14,21-30,33-34H,15-18H2,1-4H3/t21?,22?,23-,24-,25-,26-,27?,28?,29-,30-/m0/s1
InChIKeyYCFWHHRJESLYDT-VWFLUCQNSA-N
XLogP2.65
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-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]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 24787419
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
4-[[(5R,6S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]aniline
CID 122198717
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[[(1R,2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxan-3-ol
CID 122360912
(3aR,5R,6S,6aR)-6-[(3-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18595951
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
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,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
[(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]oxolan-2-yl]methanol
CID 23243473
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-ethoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 40573965

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OCC([C@@H]2O[C@H]3OC(C)(C)OC3[C@H]2O[C@@H]2OC(CO)[C@H](O)[C@H](OCc3ccccc3)C2OCc2ccccc2)O1.
What is the InChIKey of (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?
The InChIKey is YCFWHHRJESLYDT-VWFLUCQNSA-N. The full InChI is InChI=1S/C32H42O11/c1-31(2)37-18-22(41-31)24-26(28-30(39-24)43-32(3,4)42-28)40-29-27(36-17-20-13-9-6-10-14-20)25(23(34)21(15-33)38-29)35-16-19-11-7-5-8-12-19/h5-14,21-30,33-34H,15-18H2,1-4H3/t21?,22?,23-,24-,25-,26-,27?,28?,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.68 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146027493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).