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

C15H28O4 — CID 129215083

IUPAC(3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESCOC(O)C(C)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C15H28O4/c1-10(14(16)18-3)12-6-4-5-11-7-8-15(2,17)19-9-13(11)12/h10-14,16-17H,4-9H2,1-3H3/t10?,11?,12?,13?,14?,15-/m0/s1
InChIKeyFTQPLHHTPSLIGQ-FFSGTFEZSA-N
MW272.38 g/mol
LogP2.14
Rot. Bonds3

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

(3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (PubChem CID 129215083) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (3S)-9-(1-hydroxy-1-methoxypropan-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-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
PubChem CID129215083
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESCOC(O)C(C)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C15H28O4/c1-10(14(16)18-3)12-6-4-5-11-7-8-15(2,17)19-9-13(11)12/h10-14,16-17H,4-9H2,1-3H3/t10?,11?,12?,13?,14?,15-/m0/s1
InChIKeyFTQPLHHTPSLIGQ-FFSGTFEZSA-N
XLogP2.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-9-(1-hydroxy-1-methoxypropan-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-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (CID 129215083) is (3S)-9-(1-hydroxy-1-methoxypropan-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-(1-hydroxy-1-methoxypropan-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-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is COC(O)C(C)C1CCCC2CC[C@@](C)(O)OCC21.
What is the InChIKey of (3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The InChIKey is FTQPLHHTPSLIGQ-FFSGTFEZSA-N. The full InChI is InChI=1S/C15H28O4/c1-10(14(16)18-3)12-6-4-5-11-7-8-15(2,17)19-9-13(11)12/h10-14,16-17H,4-9H2,1-3H3/t10?,11?,12?,13?,14?,15-/m0/s1.
What are the key properties of (3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
(3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol has a molecular weight of 272.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is sourced from PubChem (CID 129215083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).