(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol

C23H28O5S — CID 59132158

IUPAC(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)[C@@H](Cc1ccc(OCc3ccccc3)cc1)SC[C@@H]2O
InChIInChI=1S/C23H28O5S/c1-23(2)27-21-18(24)14-29-19(20(25)22(21)28-23)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16/h3-11,18-22,24-25H,12-14H2,1-2H3/t18-,19+,20-,21-,22-/m0/s1
InChIKeyASLACJUCYQAFTQ-WIYBCGNWSA-N
MW416.54 g/mol
LogP3.17
Rot. Bonds5

About (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol

(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol (PubChem CID 59132158) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol.

Molecular Properties

Compound Name(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
PubChem CID59132158
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)[C@@H](Cc1ccc(OCc3ccccc3)cc1)SC[C@@H]2O
InChIInChI=1S/C23H28O5S/c1-23(2)27-21-18(24)14-29-19(20(25)22(21)28-23)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16/h3-11,18-22,24-25H,12-14H2,1-2H3/t18-,19+,20-,21-,22-/m0/s1
InChIKeyASLACJUCYQAFTQ-WIYBCGNWSA-N
XLogP3.17
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol with MolForge

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Related Compounds

(3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 157403292
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131827
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
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CID 14375665
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[[4-[(4-phenylmethoxyphenyl)methyl]phenoxy]methyl]-1,3-dioxolane
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CID 81416557
ethyl (3aS,3bS,6R,6aS,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(4-phenylmethoxybenzoyl)oxy-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carboxylate
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[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]methanone
CID 90177933
(3aS,4R,8R,8aS)-2,2-dimethyl-8-[(4-methylphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5,7-bis[(4-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The IUPAC name of (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol (CID 59132158) is (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol.
What is the SMILES notation for (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The canonical SMILES for (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)[C@@H](Cc1ccc(OCc3ccccc3)cc1)SC[C@@H]2O.
What is the InChIKey of (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The InChIKey is ASLACJUCYQAFTQ-WIYBCGNWSA-N. The full InChI is InChI=1S/C23H28O5S/c1-23(2)27-21-18(24)14-29-19(20(25)22(21)28-23)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16/h3-11,18-22,24-25H,12-14H2,1-2H3/t18-,19+,20-,21-,22-/m0/s1.
What are the key properties of (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol has a molecular weight of 416.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol is sourced from PubChem (CID 59132158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).