(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

C19H30OS — CID 124916972

IUPAC(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESC[C@]12C[C@@H]3S[C@@H]3C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16-,17-,18-,19-/m0/s1
InChIKeyOBMLHUPNRURLOK-KJDDIHQTSA-N
MW306.51 g/mol
LogP4.48
Rot. Bonds

About (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (PubChem CID 124916972) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.

Molecular Properties

Compound Name(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
PubChem CID124916972
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC Name(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESC[C@]12C[C@@H]3S[C@@H]3C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16-,17-,18-,19-/m0/s1
InChIKeyOBMLHUPNRURLOK-KJDDIHQTSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol with MolForge

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Related Compounds

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CID 99574477
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
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CID 927753
(1S,2S,8R,11R,12S,15R,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 87113709
(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 151936429
(8R,9R,10S,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol
CID 70592517

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The IUPAC name of (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (CID 124916972) is (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.
What is the SMILES notation for (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The canonical SMILES for (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is C[C@]12C[C@@H]3S[C@@H]3C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The InChIKey is OBMLHUPNRURLOK-KJDDIHQTSA-N. The full InChI is InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,16-,17-,18-,19-/m0/s1.
What are the key properties of (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
(1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol has a molecular weight of 306.51 g/mol, XLogP of 4.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6R,8S,11S,12R,15S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is sourced from PubChem (CID 124916972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).