(1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one

C28H34O2S — CID 3083131

IUPAC(1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
SMILESCC1=C2[C@@H](Sc3ccccc3)C[C@H](C)C(=O)C[C@](OCc3ccccc3)(CC1)C2(C)C
InChIInChI=1S/C28H34O2S/c1-20-15-16-28(30-19-22-11-7-5-8-12-22)18-24(29)21(2)17-25(26(20)27(28,3)4)31-23-13-9-6-10-14-23/h5-14,21,25H,15-19H2,1-4H3/t21-,25-,28+/m0/s1
InChIKeyWWPVSSBILGYJRZ-HPKXWHFBSA-N
MW434.65 g/mol
LogP7.24
Rot. Bonds5

About (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one

(1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one (PubChem CID 3083131) has the molecular formula C28H34O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one.

Molecular Properties

Compound Name(1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
PubChem CID3083131
Molecular FormulaC28H34O2S
Molecular Weight434.65 g/mol
Exact Mass434.23
IUPAC Name(1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
SMILESCC1=C2[C@@H](Sc3ccccc3)C[C@H](C)C(=O)C[C@](OCc3ccccc3)(CC1)C2(C)C
InChIInChI=1S/C28H34O2S/c1-20-15-16-28(30-19-22-11-7-5-8-12-22)18-24(29)21(2)17-25(26(20)27(28,3)4)31-23-13-9-6-10-14-23/h5-14,21,25H,15-19H2,1-4H3/t21-,25-,28+/m0/s1
InChIKeyWWPVSSBILGYJRZ-HPKXWHFBSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 57.24
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 (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
The IUPAC name of (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one (CID 3083131) is (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one.
What is the SMILES notation for (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
The canonical SMILES for (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one is CC1=C2[C@@H](Sc3ccccc3)C[C@H](C)C(=O)C[C@](OCc3ccccc3)(CC1)C2(C)C.
What is the InChIKey of (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
The InChIKey is WWPVSSBILGYJRZ-HPKXWHFBSA-N. The full InChI is InChI=1S/C28H34O2S/c1-20-15-16-28(30-19-22-11-7-5-8-12-22)18-24(29)21(2)17-25(26(20)27(28,3)4)31-23-13-9-6-10-14-23/h5-14,21,25H,15-19H2,1-4H3/t21-,25-,28+/m0/s1.
What are the key properties of (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one?
(1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one has a molecular weight of 434.65 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-4,8,11,11-tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one is sourced from PubChem (CID 3083131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).