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

C20H32O2 — CID 169439614

IUPAC(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESC[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H32O2/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-/m0/s1
InChIKeyOQJKVXWRHOOEFJ-WIRWPRASSA-N
MW304.47 g/mol
LogP4.16
Rot. Bonds

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

(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (PubChem CID 169439614) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.

Molecular Properties

Compound Name(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
PubChem CID169439614
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
SMILESC[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H32O2/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-/m0/s1
InChIKeyOQJKVXWRHOOEFJ-WIRWPRASSA-N
XLogP4.16
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(10S,13S)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3,17-triol
CID 156721625
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(3R,5S,8R,9S,10S,13R,14R,17R)-3-ethynyl-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867679
1-[(3R,5S,8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 125028462
[(1R,2S,4R,6S,8S,11R,12R,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
CID 11876067
[(2S,4R,6S,8S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[9.8.0.02,8.04,6.012,17.014,16]nonadecan-16-yl] acetate
CID 135639176
(1S,2S,11R,12S,14S,15R,16S)-2,16-dimethyl-14-(4-methylpiperazin-1-yl)-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88518354

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The IUPAC name of (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol (CID 169439614) is (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol.
What is the SMILES notation for (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The canonical SMILES for (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is C[C@]12C[C@H]3O[C@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
The InChIKey is OQJKVXWRHOOEFJ-WIRWPRASSA-N. The full InChI is InChI=1S/C20H32O2/c1-18-11-17-16(22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)21/h12-17,21H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol?
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol has a molecular weight of 304.47 g/mol, XLogP of 4.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol is sourced from PubChem (CID 169439614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).