(3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol

C21H30OS — CID 14969023

IUPAC(3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol
SMILESC=C(C)[C@@H]1C/C=C(/C)CCCC(C)(Sc2ccccc2)C(O)C1
InChIInChI=1S/C21H30OS/c1-16(2)18-13-12-17(3)9-8-14-21(4,20(22)15-18)23-19-10-6-5-7-11-19/h5-7,10-12,18,20,22H,1,8-9,13-15H2,2-4H3/b17-12-/t18-,20?,21?/m1/s1
InChIKeyCFFXPIISSDQSHM-SFCFLULUSA-N
MW330.54 g/mol
LogP6.00
Rot. Bonds3

About (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol

(3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol (PubChem CID 14969023) has the molecular formula C21H30OS and a molecular weight of 330.54 g/mol. Its IUPAC name is (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol.

Molecular Properties

Compound Name(3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol
PubChem CID14969023
Molecular FormulaC21H30OS
Molecular Weight330.54 g/mol
Exact Mass330.20
IUPAC Name(3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol
SMILESC=C(C)[C@@H]1C/C=C(/C)CCCC(C)(Sc2ccccc2)C(O)C1
InChIInChI=1S/C21H30OS/c1-16(2)18-13-12-17(3)9-8-14-21(4,20(22)15-18)23-19-10-6-5-7-11-19/h5-7,10-12,18,20,22H,1,8-9,13-15H2,2-4H3/b17-12-/t18-,20?,21?/m1/s1
InChIKeyCFFXPIISSDQSHM-SFCFLULUSA-N
XLogP6.00
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 ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol with MolForge

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Related Compounds

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CID 283796
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CID 162419485
2,6,6-Trimethyl-3-(phenylthio)cyclohept-4-enol
CID 585064
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604

Frequently Asked Questions

What is the IUPAC name of (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol?
The IUPAC name of (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol (CID 14969023) is (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol.
What is the SMILES notation for (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol?
The canonical SMILES for (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol is C=C(C)[C@@H]1C/C=C(/C)CCCC(C)(Sc2ccccc2)C(O)C1.
What is the InChIKey of (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol?
The InChIKey is CFFXPIISSDQSHM-SFCFLULUSA-N. The full InChI is InChI=1S/C21H30OS/c1-16(2)18-13-12-17(3)9-8-14-21(4,20(22)15-18)23-19-10-6-5-7-11-19/h5-7,10-12,18,20,22H,1,8-9,13-15H2,2-4H3/b17-12-/t18-,20?,21?/m1/s1.
What are the key properties of (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol?
(3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol has a molecular weight of 330.54 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z)-6,10-dimethyl-10-phenylsulfanyl-3-prop-1-en-2-ylcyclodec-5-en-1-ol is sourced from PubChem (CID 14969023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).