(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one

C19H28O2 — CID 90350213

IUPAC(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
SMILESC[C@@]12CC[C@@H]3O[C@@H]3[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C19H28O2/c1-18-10-8-15-17(21-15)14(18)4-3-11-12-5-6-16(20)19(12,2)9-7-13(11)18/h11-15,17H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,17-,18+,19-/m1/s1
InChIKeyALHYGULCJHAJFX-GPMVPIICSA-N
MW288.43 g/mol
LogP3.98
Rot. Bonds

About (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one

(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one (PubChem CID 90350213) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one.

Molecular Properties

Compound Name(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
PubChem CID90350213
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
SMILESC[C@@]12CC[C@@H]3O[C@@H]3[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12
InChIInChI=1S/C19H28O2/c1-18-10-8-15-17(21-15)14(18)4-3-11-12-5-6-16(20)19(12,2)9-7-13(11)18/h11-15,17H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,17-,18+,19-/m1/s1
InChIKeyALHYGULCJHAJFX-GPMVPIICSA-N
XLogP3.98
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one with MolForge

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Related Compounds

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CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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(3R,5R,8R,9S,10R,13S,14S)-4-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14299629
(4S,5R,8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(4aR,6aS,9aS,9bS)-3-hydroxy-6a-methyl-1,2,3,4a,5,6,8,9,9a,9b-decahydrocyclopenta[f]chromen-7-one
CID 10998665
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 135279676
(6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
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CID 7060918
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
The IUPAC name of (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one (CID 90350213) is (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one.
What is the SMILES notation for (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
The canonical SMILES for (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one is C[C@@]12CC[C@@H]3O[C@@H]3[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12.
What is the InChIKey of (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
The InChIKey is ALHYGULCJHAJFX-GPMVPIICSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-10-8-15-17(21-15)14(18)4-3-11-12-5-6-16(20)19(12,2)9-7-13(11)18/h11-15,17H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,17-,18+,19-/m1/s1.
What are the key properties of (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one?
(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one has a molecular weight of 288.43 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one is sourced from PubChem (CID 90350213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).