(1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol

C21H30OS — CID 135048573

IUPAC(1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol
SMILESCC(C)[C@@H]1CC/C2=C/CC[C@H](C)[C@H](O)[C@@H]1C2Sc1ccccc1
InChIInChI=1S/C21H30OS/c1-14(2)18-13-12-16-9-7-8-15(3)20(22)19(18)21(16)23-17-10-5-4-6-11-17/h4-6,9-11,14-15,18-22H,7-8,12-13H2,1-3H3/b16-9-/t15-,18-,19+,20-,21?/m0/s1
InChIKeyOQZKDOBQCFHBCA-PLGOSDQISA-N
MW330.54 g/mol
LogP5.55
Rot. Bonds3

About (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol

(1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol (PubChem CID 135048573) has the molecular formula C21H30OS and a molecular weight of 330.54 g/mol. Its IUPAC name is (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol.

Molecular Properties

Compound Name(1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol
PubChem CID135048573
Molecular FormulaC21H30OS
Molecular Weight330.54 g/mol
Exact Mass330.20
IUPAC Name(1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol
SMILESCC(C)[C@@H]1CC/C2=C/CC[C@H](C)[C@H](O)[C@@H]1C2Sc1ccccc1
InChIInChI=1S/C21H30OS/c1-14(2)18-13-12-16-9-7-8-15(3)20(22)19(18)21(16)23-17-10-5-4-6-11-17/h4-6,9-11,14-15,18-22H,7-8,12-13H2,1-3H3/b16-9-/t15-,18-,19+,20-,21?/m0/s1
InChIKeyOQZKDOBQCFHBCA-PLGOSDQISA-N
XLogP5.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol with MolForge

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Related Compounds

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[(1S,2R,3R,6S)-2-hydroxy-3-methyl-6-propan-2-ylcyclohexyl] benzoate
CID 10516612
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(2S,3R,6S)-2-methyl-6-phenylsulfanyloxan-3-ol
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CID 97302359
(2E,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-2,6,10-trien-1-ol
CID 13255921
trans-(3R,6S)-3-methyl-2-[(4-methylpiperazin-1-yl)-phenylmethyl]-6-propan-2-ylcyclohexan-1-ol
CID 10246930
(4Z)-4,8-dimethylcyclooct-4-ene-1,2-diol
CID 23092826
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylsulfanylphosphoryl]benzene
CID 132512875
(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 21140311
4-methyl-3-phenylsulfanyloxan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol?
The IUPAC name of (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol (CID 135048573) is (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol.
What is the SMILES notation for (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol?
The canonical SMILES for (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol is CC(C)[C@@H]1CC/C2=C/CC[C@H](C)[C@H](O)[C@@H]1C2Sc1ccccc1.
What is the InChIKey of (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol?
The InChIKey is OQZKDOBQCFHBCA-PLGOSDQISA-N. The full InChI is InChI=1S/C21H30OS/c1-14(2)18-13-12-16-9-7-8-15(3)20(22)19(18)21(16)23-17-10-5-4-6-11-17/h4-6,9-11,14-15,18-22H,7-8,12-13H2,1-3H3/b16-9-/t15-,18-,19+,20-,21?/m0/s1.
What are the key properties of (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol?
(1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol has a molecular weight of 330.54 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6Z,10S)-3-methyl-11-phenylsulfanyl-10-propan-2-ylbicyclo[5.3.1]undec-6-en-2-ol is sourced from PubChem (CID 135048573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).