[(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol

C23H32OS — CID 11078809

IUPAC[(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol
SMILESCC(C)[C@H]1CC[C@]23[C@H](Sc4ccccc4)C=C[C@@]2(C)[C@@H](CO)C[C@]13C
InChIInChI=1S/C23H32OS/c1-16(2)19-10-13-23-20(25-18-8-6-5-7-9-18)11-12-21(23,3)17(15-24)14-22(19,23)4/h5-9,11-12,16-17,19-20,24H,10,13-15H2,1-4H3/t17-,19-,20-,21+,22-,23+/m1/s1
InChIKeyWWXNZPFCYUFKES-VUOLKEHKSA-N
MW356.58 g/mol
LogP5.79
Rot. Bonds4

About [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol

[(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol (PubChem CID 11078809) has the molecular formula C23H32OS and a molecular weight of 356.58 g/mol. Its IUPAC name is [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol.

Molecular Properties

Compound Name[(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol
PubChem CID11078809
Molecular FormulaC23H32OS
Molecular Weight356.58 g/mol
Exact Mass356.22
IUPAC Name[(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol
SMILESCC(C)[C@H]1CC[C@]23[C@H](Sc4ccccc4)C=C[C@@]2(C)[C@@H](CO)C[C@]13C
InChIInChI=1S/C23H32OS/c1-16(2)19-10-13-23-20(25-18-8-6-5-7-9-18)11-12-21(23,3)17(15-24)14-22(19,23)4/h5-9,11-12,16-17,19-20,24H,10,13-15H2,1-4H3/t17-,19-,20-,21+,22-,23+/m1/s1
InChIKeyWWXNZPFCYUFKES-VUOLKEHKSA-N
XLogP5.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol?
The IUPAC name of [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol (CID 11078809) is [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol.
What is the SMILES notation for [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol?
The canonical SMILES for [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol is CC(C)[C@H]1CC[C@]23[C@H](Sc4ccccc4)C=C[C@@]2(C)[C@@H](CO)C[C@]13C.
What is the InChIKey of [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol?
The InChIKey is WWXNZPFCYUFKES-VUOLKEHKSA-N. The full InChI is InChI=1S/C23H32OS/c1-16(2)19-10-13-23-20(25-18-8-6-5-7-9-18)11-12-21(23,3)17(15-24)14-22(19,23)4/h5-9,11-12,16-17,19-20,24H,10,13-15H2,1-4H3/t17-,19-,20-,21+,22-,23+/m1/s1.
What are the key properties of [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol?
[(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol has a molecular weight of 356.58 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S,8R,9R)-5,8-dimethyl-2-phenylsulfanyl-9-propan-2-yl-6-tricyclo[6.3.0.01,5]undec-3-enyl]methanol is sourced from PubChem (CID 11078809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).