(6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C33H42O10S — CID 134865482

IUPAC(6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1S[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H42O10S/c1-32(2)37-18-22(41-32)24-27(26-30(40-24)43-33(3,4)42-26)44-28-25(35-16-19-12-8-6-9-13-19)23-21(38-31(28)34-5)17-36-29(39-23)20-14-10-7-11-15-20/h6-15,21-31H,16-18H2,1-5H3/t21?,22-,23-,24-,25?,26-,27+,28?,29?,30-,31-/m1/s1
InChIKeyLHJRUKGIZZTKIP-YYVWQVAASA-N
MW630.76 g/mol
LogP4.56
Rot. Bonds8

About (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134865482) has the molecular formula C33H42O10S and a molecular weight of 630.76 g/mol. Its IUPAC name is (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID134865482
Molecular FormulaC33H42O10S
Molecular Weight630.76 g/mol
Exact Mass630.25
IUPAC Name(6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1S[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C33H42O10S/c1-32(2)37-18-22(41-32)24-27(26-30(40-24)43-33(3,4)42-26)44-28-25(35-16-19-12-8-6-9-13-19)23-21(38-31(28)34-5)17-36-29(39-23)20-14-10-7-11-15-20/h6-15,21-31H,16-18H2,1-5H3/t21?,22-,23-,24-,25?,26-,27+,28?,29?,30-,31-/m1/s1
InChIKeyLHJRUKGIZZTKIP-YYVWQVAASA-N
XLogP4.56
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

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CID 44588352
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2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
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4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
2,5-dideoxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenylmethylene]-L-iditol
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CID 72773025
(6R,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 135035711
(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90443541
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(2R,4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(2S,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 10510047

Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134865482) is (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(OCc2ccccc2)C1S[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is LHJRUKGIZZTKIP-YYVWQVAASA-N. The full InChI is InChI=1S/C33H42O10S/c1-32(2)37-18-22(41-32)24-27(26-30(40-24)43-33(3,4)42-26)44-28-25(35-16-19-12-8-6-9-13-19)23-21(38-31(28)34-5)17-36-29(39-23)20-14-10-7-11-15-20/h6-15,21-31H,16-18H2,1-5H3/t21?,22-,23-,24-,25?,26-,27+,28?,29?,30-,31-/m1/s1.
What are the key properties of (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 630.76 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-7-[[(3aR,5R,6S,6aS)-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]sulfanyl]-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134865482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).