[6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate

C30H38O6 — CID 68753739

IUPAC[6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate
SMILESCCCOC(=O)CCCC1CCC2C(CC(OC(=O)c3ccc(-c4ccccc4)cc3)C2CO)OC1
InChIInChI=1S/C30H38O6/c1-2-17-34-29(32)10-6-7-21-11-16-25-26(19-31)28(18-27(25)35-20-21)36-30(33)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-5,8-9,12-15,21,25-28,31H,2,6-7,10-11,16-20H2,1H3
InChIKeyKGJUSNSHZWNMEO-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.43
Rot. Bonds10

About [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate

[6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate (PubChem CID 68753739) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate
PubChem CID68753739
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name[6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate
SMILESCCCOC(=O)CCCC1CCC2C(CC(OC(=O)c3ccc(-c4ccccc4)cc3)C2CO)OC1
InChIInChI=1S/C30H38O6/c1-2-17-34-29(32)10-6-7-21-11-16-25-26(19-31)28(18-27(25)35-20-21)36-30(33)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-5,8-9,12-15,21,25-28,31H,2,6-7,10-11,16-20H2,1H3
InChIKeyKGJUSNSHZWNMEO-UHFFFAOYSA-N
XLogP5.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate?
The IUPAC name of [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate (CID 68753739) is [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate.
What is the SMILES notation for [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate?
The canonical SMILES for [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate is CCCOC(=O)CCCC1CCC2C(CC(OC(=O)c3ccc(-c4ccccc4)cc3)C2CO)OC1.
What is the InChIKey of [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate?
The InChIKey is KGJUSNSHZWNMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-2-17-34-29(32)10-6-7-21-11-16-25-26(19-31)28(18-27(25)35-20-21)36-30(33)24-14-12-23(13-15-24)22-8-4-3-5-9-22/h3-5,8-9,12-15,21,25-28,31H,2,6-7,10-11,16-20H2,1H3.
What are the key properties of [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate?
[6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate has a molecular weight of 494.63 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-3-(4-oxo-4-propoxybutyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl] 4-phenylbenzoate is sourced from PubChem (CID 68753739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).