[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate

C21H32O3 — CID 50925604

IUPAC[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
SMILESCC(=O)O[C@]12C[C@@H]3CCC4C(CC[C@]5(C)CCC[C@@H]45)[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C21H32O3/c1-13(22)23-21-11-14-6-7-15-16-5-4-9-19(16,2)10-8-17(15)20(14,3)12-18(21)24-21/h14-18H,4-12H2,1-3H3/t14-,15?,16-,17?,18+,19-,20-,21-/m0/s1
InChIKeyOXTRKYJDMLCQJI-FYLQMURDSA-N
MW332.48 g/mol
LogP4.69
Rot. Bonds1

About [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate

[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate (PubChem CID 50925604) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
PubChem CID50925604
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
SMILESCC(=O)O[C@]12C[C@@H]3CCC4C(CC[C@]5(C)CCC[C@@H]45)[C@@]3(C)C[C@H]1O2
InChIInChI=1S/C21H32O3/c1-13(22)23-21-11-14-6-7-15-16-5-4-9-19(16,2)10-8-17(15)20(14,3)12-18(21)24-21/h14-18H,4-12H2,1-3H3/t14-,15?,16-,17?,18+,19-,20-,21-/m0/s1
InChIKeyOXTRKYJDMLCQJI-FYLQMURDSA-N
XLogP4.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11868958
[(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 167490487
[(1S,2S,4R,6R,8S,11R,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 52941540
(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
2,16-dimethyl-4,6-dioxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
CID 123411871
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate?
The IUPAC name of [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate (CID 50925604) is [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate.
What is the SMILES notation for [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate?
The canonical SMILES for [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate is CC(=O)O[C@]12C[C@@H]3CCC4C(CC[C@]5(C)CCC[C@@H]45)[C@@]3(C)C[C@H]1O2.
What is the InChIKey of [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate?
The InChIKey is OXTRKYJDMLCQJI-FYLQMURDSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(22)23-21-11-14-6-7-15-16-5-4-9-19(16,2)10-8-17(15)20(14,3)12-18(21)24-21/h14-18H,4-12H2,1-3H3/t14-,15?,16-,17?,18+,19-,20-,21-/m0/s1.
What are the key properties of [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate?
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate is sourced from PubChem (CID 50925604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).