14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one

C27H24O3 — CID 14337038

IUPAC14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
SMILESO=C1C2C3C=CC(C3Oc3ccccc3)C2C2C3C=CC(C3Oc3ccccc3)C12
InChIInChI=1S/C27H24O3/c28-25-23-19-13-11-17(26(19)29-15-7-3-1-4-8-15)21(23)22-18-12-14-20(24(22)25)27(18)30-16-9-5-2-6-10-16/h1-14,17-24,26-27H
InChIKeyRLSCPDVNRJWIHD-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.56
Rot. Bonds4

About 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one

14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one (PubChem CID 14337038) has the molecular formula C27H24O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one.

Molecular Properties

Compound Name14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
PubChem CID14337038
Molecular FormulaC27H24O3
Molecular Weight396.49 g/mol
Exact Mass396.17
IUPAC Name14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
SMILESO=C1C2C3C=CC(C3Oc3ccccc3)C2C2C3C=CC(C3Oc3ccccc3)C12
InChIInChI=1S/C27H24O3/c28-25-23-19-13-11-17(26(19)29-15-7-3-1-4-8-15)21(23)22-18-12-14-20(24(22)25)27(18)30-16-9-5-2-6-10-16/h1-14,17-24,26-27H
InChIKeyRLSCPDVNRJWIHD-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The IUPAC name of 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one (CID 14337038) is 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one.
What is the SMILES notation for 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The canonical SMILES for 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one is O=C1C2C3C=CC(C3Oc3ccccc3)C2C2C3C=CC(C3Oc3ccccc3)C12.
What is the InChIKey of 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
The InChIKey is RLSCPDVNRJWIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3/c28-25-23-19-13-11-17(26(19)29-15-7-3-1-4-8-15)21(23)22-18-12-14-20(24(22)25)27(18)30-16-9-5-2-6-10-16/h1-14,17-24,26-27H.
What are the key properties of 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one?
14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one has a molecular weight of 396.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-diphenoxypentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one is sourced from PubChem (CID 14337038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).