[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate

C21H32O3 — CID 15227205

IUPAC[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4CCC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-13(22)23-17-7-6-15-14-8-12-21-18(24-21)5-4-10-20(21,3)16(14)9-11-19(15,17)2/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyKCNFNMNXNSDYER-DDYSHWNRSA-N
MW332.48 g/mol
LogP4.48
Rot. Bonds1

About [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate

[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate (PubChem CID 15227205) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
PubChem CID15227205
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4CCC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-13(22)23-17-7-6-15-14-8-12-21-18(24-21)5-4-10-20(21,3)16(14)9-11-19(15,17)2/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20+,21-/m0/s1
InChIKeyKCNFNMNXNSDYER-DDYSHWNRSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(1S,2R,11S,12S,16S)-5-fluoro-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl] acetate
CID 57373478
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
[(4S,5R,8R,9S,10R,13S,14S,17S)-4-formyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11198799
[(1S,2S,6R,8S,11S,12R,15S,16S)-2-hydroxy-16-methyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate
CID 124916515
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99566217
[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124910982
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10426901
[(8R,9R,10R,13S,14S)-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57285120
[(1S,2S,3S,6S,7S,10S,11R,15R,16R,17R)-16-hydroxy-17-methoxy-7,11-dimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadecan-6-yl] acetate
CID 177387808
[(1S,2R,5R,7R,8S,10R,11R,14R,15R)-8-acetyloxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] acetate
CID 125030671

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate?
The IUPAC name of [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate (CID 15227205) is [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate.
What is the SMILES notation for [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate?
The canonical SMILES for [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]45O[C@H]4CCC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate?
The InChIKey is KCNFNMNXNSDYER-DDYSHWNRSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(22)23-17-7-6-15-14-8-12-21-18(24-21)5-4-10-20(21,3)16(14)9-11-19(15,17)2/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate?
[(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,8R,11S,12S,15S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecan-15-yl] acetate is sourced from PubChem (CID 15227205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).