8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one

C27H32O2S — CID 21121460

IUPAC8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
SMILESCC1=C2C(Sc3ccccc3)CCC(=O)CC(OCc3ccccc3)(CC1)C2(C)C
InChIInChI=1S/C27H32O2S/c1-20-16-17-27(29-19-21-10-6-4-7-11-21)18-22(28)14-15-24(25(20)26(27,2)3)30-23-12-8-5-9-13-23/h4-13,24H,14-19H2,1-3H3
InChIKeyBDGSMSWNOIYMSW-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.99
Rot. Bonds5

About 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one

8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one (PubChem CID 21121460) has the molecular formula C27H32O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one.

Molecular Properties

Compound Name8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
PubChem CID21121460
Molecular FormulaC27H32O2S
Molecular Weight420.62 g/mol
Exact Mass420.21
IUPAC Name8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
SMILESCC1=C2C(Sc3ccccc3)CCC(=O)CC(OCc3ccccc3)(CC1)C2(C)C
InChIInChI=1S/C27H32O2S/c1-20-16-17-27(29-19-21-10-6-4-7-11-21)18-22(28)14-15-24(25(20)26(27,2)3)30-23-12-8-5-9-13-23/h4-13,24H,14-19H2,1-3H3
InChIKeyBDGSMSWNOIYMSW-UHFFFAOYSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.99
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 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
The IUPAC name of 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one (CID 21121460) is 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one.
What is the SMILES notation for 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
The canonical SMILES for 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one is CC1=C2C(Sc3ccccc3)CCC(=O)CC(OCc3ccccc3)(CC1)C2(C)C.
What is the InChIKey of 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
The InChIKey is BDGSMSWNOIYMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O2S/c1-20-16-17-27(29-19-21-10-6-4-7-11-21)18-22(28)14-15-24(25(20)26(27,2)3)30-23-12-8-5-9-13-23/h4-13,24H,14-19H2,1-3H3.
What are the key properties of 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one has a molecular weight of 420.62 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,11,11-trimethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one is sourced from PubChem (CID 21121460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).