(1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol

C29H32O3S — CID 101231824

IUPAC(1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol
SMILESCC1(C)S[C@H]([C@@](C)(O)c2ccccc2)O[C@H]2c3cccc(OCc4ccccc4)c3CC[C@H]21
InChIInChI=1S/C29H32O3S/c1-28(2)24-18-17-22-23(15-10-16-25(22)31-19-20-11-6-4-7-12-20)26(24)32-27(33-28)29(3,30)21-13-8-5-9-14-21/h4-16,24,26-27,30H,17-19H2,1-3H3/t24-,26+,27-,29+/m1/s1
InChIKeyBBBDAZTWPIQBRK-RFIFTVQCSA-N
MW460.64 g/mol
LogP6.64
Rot. Bonds5

About (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol

(1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol (PubChem CID 101231824) has the molecular formula C29H32O3S and a molecular weight of 460.64 g/mol. Its IUPAC name is (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol
PubChem CID101231824
Molecular FormulaC29H32O3S
Molecular Weight460.64 g/mol
Exact Mass460.21
IUPAC Name(1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol
SMILESCC1(C)S[C@H]([C@@](C)(O)c2ccccc2)O[C@H]2c3cccc(OCc4ccccc4)c3CC[C@H]21
InChIInChI=1S/C29H32O3S/c1-28(2)24-18-17-22-23(15-10-16-25(22)31-19-20-11-6-4-7-12-20)26(24)32-27(33-28)29(3,30)21-13-8-5-9-14-21/h4-16,24,26-27,30H,17-19H2,1-3H3/t24-,26+,27-,29+/m1/s1
InChIKeyBBBDAZTWPIQBRK-RFIFTVQCSA-N
XLogP6.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol with MolForge

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Related Compounds

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8-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
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CID 132965988
4-[(3-methoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
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CID 63091210
ethane;methane;4-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 163370228
4-[(3-bromophenyl)methoxy]-N-methyl-2,3-dihydro-1H-inden-1-amine
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trans-(1R,2S)-2-(2-phenylmethoxyphenyl)cyclohexan-1-ol
CID 18653088
(4S)-8-phenylmethoxy-3,4-dihydro-2H-chromene-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol?
The IUPAC name of (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol (CID 101231824) is (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol?
The canonical SMILES for (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol is CC1(C)S[C@H]([C@@](C)(O)c2ccccc2)O[C@H]2c3cccc(OCc4ccccc4)c3CC[C@H]21.
What is the InChIKey of (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol?
The InChIKey is BBBDAZTWPIQBRK-RFIFTVQCSA-N. The full InChI is InChI=1S/C29H32O3S/c1-28(2)24-18-17-22-23(15-10-16-25(22)31-19-20-11-6-4-7-12-20)26(24)32-27(33-28)29(3,30)21-13-8-5-9-14-21/h4-16,24,26-27,30H,17-19H2,1-3H3/t24-,26+,27-,29+/m1/s1.
What are the key properties of (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol?
(1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol has a molecular weight of 460.64 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,4aR,10bR)-4,4-dimethyl-7-phenylmethoxy-4a,5,6,10b-tetrahydrobenzo[h][1,3]benzoxathiin-2-yl]-1-phenylethanol is sourced from PubChem (CID 101231824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).