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

C20H36O4 — CID 129215113

IUPAC(3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESCC1CCCC1OC(O)[C@H](C)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C20H36O4/c1-13-6-4-9-18(13)24-19(21)14(2)16-8-5-7-15-10-11-20(3,22)23-12-17(15)16/h13-19,21-22H,4-12H2,1-3H3/t13?,14-,15?,16?,17?,18?,19?,20+/m1/s1
InChIKeyXSDLTLCMTYCVII-WEAVUVSNSA-N
MW340.50 g/mol
LogP3.70
Rot. Bonds4

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

(3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (PubChem CID 129215113) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-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-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
PubChem CID129215113
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESCC1CCCC1OC(O)[C@H](C)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C20H36O4/c1-13-6-4-9-18(13)24-19(21)14(2)16-8-5-7-15-10-11-20(3,22)23-12-17(15)16/h13-19,21-22H,4-12H2,1-3H3/t13?,14-,15?,16?,17?,18?,19?,20+/m1/s1
InChIKeyXSDLTLCMTYCVII-WEAVUVSNSA-N
XLogP3.70
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.70
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-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-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-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (CID 129215113) is (3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-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-hydroxy-1-(2-methylcyclopentyl)oxypropan-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-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is CC1CCCC1OC(O)[C@H](C)C1CCCC2CC[C@@](C)(O)OCC21.
What is the InChIKey of (3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The InChIKey is XSDLTLCMTYCVII-WEAVUVSNSA-N. The full InChI is InChI=1S/C20H36O4/c1-13-6-4-9-18(13)24-19(21)14(2)16-8-5-7-15-10-11-20(3,22)23-12-17(15)16/h13-19,21-22H,4-12H2,1-3H3/t13?,14-,15?,16?,17?,18?,19?,20+/m1/s1.
What are the key properties of (3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
(3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol has a molecular weight of 340.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is sourced from PubChem (CID 129215113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).