(2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile

C38H41NO5S — CID 25194511

IUPAC(2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile
SMILESN#C[C@]1(c2ccccc2)O[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]2CS1
InChIInChI=1S/C38H41NO5S/c39-25-38(31-14-8-3-9-15-31)43-33-32(24-45-38)42-36(44-37-19-28-16-29(20-37)18-30(17-28)21-37)35(41-23-27-12-6-2-7-13-27)34(33)40-22-26-10-4-1-5-11-26/h1-15,28-30,32-36H,16-24H2/t28?,29?,30?,32-,33-,34+,35+,36+,37?,38+/m1/s1
InChIKeySOLJJPAHTXCVHS-VDCMHWSKSA-N
MW623.82 g/mol
LogP7.38
Rot. Bonds9

About (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile

(2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile (PubChem CID 25194511) has the molecular formula C38H41NO5S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile.

Molecular Properties

Compound Name(2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile
PubChem CID25194511
Molecular FormulaC38H41NO5S
Molecular Weight623.82 g/mol
Exact Mass623.27
IUPAC Name(2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile
SMILESN#C[C@]1(c2ccccc2)O[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]2CS1
InChIInChI=1S/C38H41NO5S/c39-25-38(31-14-8-3-9-15-31)43-33-32(24-45-38)42-36(44-37-19-28-16-29(20-37)18-30(17-28)21-37)35(41-23-27-12-6-2-7-13-27)34(33)40-22-26-10-4-1-5-11-26/h1-15,28-30,32-36H,16-24H2/t28?,29?,30?,32-,33-,34+,35+,36+,37?,38+/m1/s1
InChIKeySOLJJPAHTXCVHS-VDCMHWSKSA-N
XLogP7.38
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile with MolForge

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Related Compounds

(4aR,6R,7R,8S,8aR)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101035383
(2R,3R,4S,5R,6R)-2-(1-adamantyloxy)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
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CID 166514231
[4-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane
CID 102425032
3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
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CID 135027342
[4-[[(4aR,6S,7S,8S,8aR)-6-[[(4aR,6S,7S,8S,8aR)-6-(1-adamantyloxy)-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxymethyl]-2-fluorophenoxy]-tert-butyl-diphenylsilane
CID 102425042
(3R,7S)-3-methoxy-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.1]heptane
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CID 123547448
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
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(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile?
The IUPAC name of (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile (CID 25194511) is (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile.
What is the SMILES notation for (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile?
The canonical SMILES for (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile is N#C[C@]1(c2ccccc2)O[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OC34CC5CC(CC(C5)C3)C4)O[C@@H]2CS1.
What is the InChIKey of (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile?
The InChIKey is SOLJJPAHTXCVHS-VDCMHWSKSA-N. The full InChI is InChI=1S/C38H41NO5S/c39-25-38(31-14-8-3-9-15-31)43-33-32(24-45-38)42-36(44-37-19-28-16-29(20-37)18-30(17-28)21-37)35(41-23-27-12-6-2-7-13-27)34(33)40-22-26-10-4-1-5-11-26/h1-15,28-30,32-36H,16-24H2/t28?,29?,30?,32-,33-,34+,35+,36+,37?,38+/m1/s1.
What are the key properties of (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile?
(2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile has a molecular weight of 623.82 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6S,7S,8S,8aS)-6-(1-adamantyloxy)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[2,3-e][1,3]oxathiine-2-carbonitrile is sourced from PubChem (CID 25194511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).