(1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

C21H32O3 — CID 87553445

IUPAC(1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
SMILESCC1(C)C(=O)C2OC2[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-19(2)14-7-5-11-12-6-8-15(22)20(12,3)10-9-13(11)21(14,4)18-16(24-18)17(19)23/h11-16,18,22H,5-10H2,1-4H3/t11-,12-,13-,14?,15-,16?,18?,20-,21+/m0/s1
InChIKeyLSKVKEOGRGDATI-JMIFCXIUSA-N
MW332.48 g/mol
LogP3.58
Rot. Bonds

About (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

(1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (PubChem CID 87553445) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.

Molecular Properties

Compound Name(1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
PubChem CID87553445
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
SMILESCC1(C)C(=O)C2OC2[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-19(2)14-7-5-11-12-6-8-15(22)20(12,3)10-9-13(11)21(14,4)18-16(24-18)17(19)23/h11-16,18,22H,5-10H2,1-4H3/t11-,12-,13-,14?,15-,16?,18?,20-,21+/m0/s1
InChIKeyLSKVKEOGRGDATI-JMIFCXIUSA-N
XLogP3.58
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one with MolForge

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Related Compounds

(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 22793101
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
CID 58356573
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(2E,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51066539
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451

Frequently Asked Questions

What is the IUPAC name of (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The IUPAC name of (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (CID 87553445) is (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.
What is the SMILES notation for (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The canonical SMILES for (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is CC1(C)C(=O)C2OC2[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
The InChIKey is LSKVKEOGRGDATI-JMIFCXIUSA-N. The full InChI is InChI=1S/C21H32O3/c1-19(2)14-7-5-11-12-6-8-15(22)20(12,3)10-9-13(11)21(14,4)18-16(24-18)17(19)23/h11-16,18,22H,5-10H2,1-4H3/t11-,12-,13-,14?,15-,16?,18?,20-,21+/m0/s1.
What are the key properties of (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?
(1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one has a molecular weight of 332.48 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11S,12S,15S,16S)-15-hydroxy-2,7,7,16-tetramethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is sourced from PubChem (CID 87553445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).