(6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

C25H26O2 — CID 71663198

IUPAC(6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESCCCCC1=C2C(=C(c3ccccc3)C(=O)[C@@H]2c2ccccc2)COCC1
InChIInChI=1S/C25H26O2/c1-2-3-10-20-15-16-27-17-21-22(20)24(19-13-8-5-9-14-19)25(26)23(21)18-11-6-4-7-12-18/h4-9,11-14,24H,2-3,10,15-17H2,1H3/t24-/m1/s1
InChIKeyBRQRITFAWHBDIS-XMMPIXPASA-N
MW358.48 g/mol
LogP5.71
Rot. Bonds5

About (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one

(6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (PubChem CID 71663198) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.

Molecular Properties

Compound Name(6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
PubChem CID71663198
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name(6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one
SMILESCCCCC1=C2C(=C(c3ccccc3)C(=O)[C@@H]2c2ccccc2)COCC1
InChIInChI=1S/C25H26O2/c1-2-3-10-20-15-16-27-17-21-22(20)24(19-13-8-5-9-14-19)25(26)23(21)18-11-6-4-7-12-18/h4-9,11-14,24H,2-3,10,15-17H2,1H3/t24-/m1/s1
InChIKeyBRQRITFAWHBDIS-XMMPIXPASA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(3-hydroxypropyl)-2-phenylcyclopent-2-en-1-one
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(4R)-3-amino-4-butyl-2-phenylcyclobut-2-en-1-one
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(3-butylcyclopent-2-en-1-yl)benzene
CID 13199080
(6S,6aS)-4-pentyl-6-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
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CID 134119629

Frequently Asked Questions

What is the IUPAC name of (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The IUPAC name of (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one (CID 71663198) is (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one.
What is the SMILES notation for (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The canonical SMILES for (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is CCCCC1=C2C(=C(c3ccccc3)C(=O)[C@@H]2c2ccccc2)COCC1.
What is the InChIKey of (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
The InChIKey is BRQRITFAWHBDIS-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26O2/c1-2-3-10-20-15-16-27-17-21-22(20)24(19-13-8-5-9-14-19)25(26)23(21)18-11-6-4-7-12-18/h4-9,11-14,24H,2-3,10,15-17H2,1H3/t24-/m1/s1.
What are the key properties of (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one?
(6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one has a molecular weight of 358.48 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-butyl-6,8-diphenyl-1,3,4,6-tetrahydrocyclopenta[c]oxepin-7-one is sourced from PubChem (CID 71663198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).