(3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol

C21H38O4 — CID 129215073

IUPAC(3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESC[C@@H](C(O)OCC1CCCCC1)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C21H38O4/c1-15(20(22)24-13-16-7-4-3-5-8-16)18-10-6-9-17-11-12-21(2,23)25-14-19(17)18/h15-20,22-23H,3-14H2,1-2H3/t15-,17?,18?,19?,20?,21+/m1/s1
InChIKeyOKOVFEQUCXBNOM-CYCIWPJMSA-N
MW354.53 g/mol
LogP4.09
Rot. Bonds5

About (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol

(3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (PubChem CID 129215073) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol.

Molecular Properties

Compound Name(3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
PubChem CID129215073
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESC[C@@H](C(O)OCC1CCCCC1)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C21H38O4/c1-15(20(22)24-13-16-7-4-3-5-8-16)18-10-6-9-17-11-12-21(2,23)25-14-19(17)18/h15-20,22-23H,3-14H2,1-2H3/t15-,17?,18?,19?,20?,21+/m1/s1
InChIKeyOKOVFEQUCXBNOM-CYCIWPJMSA-N
XLogP4.09
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The IUPAC name of (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (CID 129215073) is (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol.
What is the SMILES notation for (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The canonical SMILES for (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is C[C@@H](C(O)OCC1CCCCC1)C1CCCC2CC[C@@](C)(O)OCC21.
What is the InChIKey of (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The InChIKey is OKOVFEQUCXBNOM-CYCIWPJMSA-N. The full InChI is InChI=1S/C21H38O4/c1-15(20(22)24-13-16-7-4-3-5-8-16)18-10-6-9-17-11-12-21(2,23)25-14-19(17)18/h15-20,22-23H,3-14H2,1-2H3/t15-,17?,18?,19?,20?,21+/m1/s1.
What are the key properties of (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
(3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol has a molecular weight of 354.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is sourced from PubChem (CID 129215073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).