(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

C22H34O4 — CID 127043922

IUPAC(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
SMILESC[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C22H34O4/c1-11-19-18(26-20(11)25)9-15-13-5-4-12-8-16(23)17(24)10-22(12,3)14(13)6-7-21(15,19)2/h11-19,23-24H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-,21-,22-/m0/s1
InChIKeyDMOZPJBEROLOQD-VPVZGQLUSA-N
MW362.51 g/mol
LogP3.15
Rot. Bonds

About (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one

(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (PubChem CID 127043922) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.

Molecular Properties

Compound Name(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
PubChem CID127043922
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
SMILESC[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21
InChIInChI=1S/C22H34O4/c1-11-19-18(26-20(11)25)9-15-13-5-4-12-8-16(23)17(24)10-22(12,3)14(13)6-7-21(15,19)2/h11-19,23-24H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-,21-,22-/m0/s1
InChIKeyDMOZPJBEROLOQD-VPVZGQLUSA-N
XLogP3.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one 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

16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 3994900
(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
CID 132561071
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
CID 71770098
(2S,3S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,16,17-tetrol
CID 69044732
(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 24884117
(1R,2R,4R,5'S,6R,7S,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 162984357
(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,15R,16R,18S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-15,16-diol
CID 101321357
[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate
CID 164673660
(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
16-hydroxy-7,9,13-trimethyl-19-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 162859571
(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
CID 16753309

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one (CID 127043922) is (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one.
What is the SMILES notation for (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The canonical SMILES for (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is C[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21.
What is the InChIKey of (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
The InChIKey is DMOZPJBEROLOQD-VPVZGQLUSA-N. The full InChI is InChI=1S/C22H34O4/c1-11-19-18(26-20(11)25)9-15-13-5-4-12-8-16(23)17(24)10-22(12,3)14(13)6-7-21(15,19)2/h11-19,23-24H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-,21-,22-/m0/s1.
What are the key properties of (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one?
(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one has a molecular weight of 362.51 g/mol, XLogP of 3.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one is sourced from PubChem (CID 127043922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).