(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione

C19H24O4 — CID 88861531

IUPAC(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione
SMILESC[C@]12CC(O)C3OC3C1=CC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O4/c1-18-6-5-10-15(9(18)3-4-14(18)22)12(20)7-11-16-17(23-16)13(21)8-19(10,11)2/h7,9-10,13,15-17,21H,3-6,8H2,1-2H3/t9-,10+,13?,15-,16?,17?,18-,19+/m0/s1
InChIKeySVXWAGUDOKEEAK-XFUFYVFDSA-N
MW316.40 g/mol
LogP2.05
Rot. Bonds

About (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione

(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione (PubChem CID 88861531) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione.

Molecular Properties

Compound Name(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione
PubChem CID88861531
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione
SMILESC[C@]12CC(O)C3OC3C1=CC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O4/c1-18-6-5-10-15(9(18)3-4-14(18)22)12(20)7-11-16-17(23-16)13(21)8-19(10,11)2/h7,9-10,13,15-17,21H,3-6,8H2,1-2H3/t9-,10+,13?,15-,16?,17?,18-,19+/m0/s1
InChIKeySVXWAGUDOKEEAK-XFUFYVFDSA-N
XLogP2.05
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,4R,10R,11S,14S,18S)-7-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-one
CID 166941822
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
5-hydroxy-7,15-dimethyltricyclo[8.7.0.011,15]heptadec-7-ene-9,14-dione
CID 123614164
(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559
(8R,9S,10R,13S,14S)-2,6-dibromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54570979
methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(4,4,13-trimethyl-3,7,17-trioxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl)methyl acetate
CID 534511
2-methylpropyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 11811125

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione?
The IUPAC name of (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione (CID 88861531) is (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione.
What is the SMILES notation for (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione?
The canonical SMILES for (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione is C[C@]12CC(O)C3OC3C1=CC(=O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione?
The InChIKey is SVXWAGUDOKEEAK-XFUFYVFDSA-N. The full InChI is InChI=1S/C19H24O4/c1-18-6-5-10-15(9(18)3-4-14(18)22)12(20)7-11-16-17(23-16)13(21)8-19(10,11)2/h7,9-10,13,15-17,21H,3-6,8H2,1-2H3/t9-,10+,13?,15-,16?,17?,18-,19+/m0/s1.
What are the key properties of (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione?
(1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione has a molecular weight of 316.40 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11R,12S,16S)-4-hydroxy-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadec-8-ene-10,15-dione is sourced from PubChem (CID 88861531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).