(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol

C21H34O2 — CID 16753309

IUPAC(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
SMILESC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C21H34O2/c1-12-19-18(23-12)11-17-15-5-4-13-10-14(22)6-8-20(13,2)16(15)7-9-21(17,19)3/h12-19,22H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyWKDYEWOJOXUZOC-UXBABUHESA-N
MW318.50 g/mol
LogP4.40
Rot. Bonds

About (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol

(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol (PubChem CID 16753309) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol.

Molecular Properties

Compound Name(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
PubChem CID16753309
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
SMILESC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChIInChI=1S/C21H34O2/c1-12-19-18(23-12)11-17-15-5-4-13-10-14(22)6-8-20(13,2)16(15)7-9-21(17,19)3/h12-19,22H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m0/s1
InChIKeyWKDYEWOJOXUZOC-UXBABUHESA-N
XLogP4.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol with MolForge

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Related Compounds

(1R,2S,8R,10S,13S,14S,17S)-7,8,10,14-tetramethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosan-17-ol
CID 58469596
16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 3994900
(1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol
CID 162914486
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10881337
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(1R,2S,5S,6R,12S,13S,16R,18S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-8,16-diol
CID 90382092
(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 24944379
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 124519017
(4R,5'R,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 45052330
(1R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
CID 5321368
(5'R,6R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
CID 162674169

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol?
The IUPAC name of (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol (CID 16753309) is (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol.
What is the SMILES notation for (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol?
The canonical SMILES for (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol is C[C@@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.
What is the InChIKey of (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol?
The InChIKey is WKDYEWOJOXUZOC-UXBABUHESA-N. The full InChI is InChI=1S/C21H34O2/c1-12-19-18(23-12)11-17-15-5-4-13-10-14(22)6-8-20(13,2)16(15)7-9-21(17,19)3/h12-19,22H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol?
(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol has a molecular weight of 318.50 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol is sourced from PubChem (CID 16753309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).