[(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate

C24H32O4 — CID 166440996

IUPAC[(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate
SMILESC=C1[C@@H]2C[C@H](OC(C)=O)CC2=CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]3[C@H](C[C@@H]21)OC(=O)[C@H]3C
InChIInChI=1S/C24H32O4/c1-12-17-7-8-24(4)20(11-21-22(24)13(2)23(26)28-21)18(17)6-5-15-9-16(10-19(12)15)27-14(3)25/h5,13,16-22H,1,6-11H2,2-4H3/t13-,16+,17+,18+,19-,20-,21-,22-,24-/m0/s1
InChIKeyWPXBRAYSFOCLEQ-OEKFPTNQSA-N
MW384.52 g/mol
LogP4.44
Rot. Bonds1

About [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate

[(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate (PubChem CID 166440996) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate
PubChem CID166440996
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate
SMILESC=C1[C@@H]2C[C@H](OC(C)=O)CC2=CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]3[C@H](C[C@@H]21)OC(=O)[C@H]3C
InChIInChI=1S/C24H32O4/c1-12-17-7-8-24(4)20(11-21-22(24)13(2)23(26)28-21)18(17)6-5-15-9-16(10-19(12)15)27-14(3)25/h5,13,16-22H,1,6-11H2,2-4H3/t13-,16+,17+,18+,19-,20-,21-,22-,24-/m0/s1
InChIKeyWPXBRAYSFOCLEQ-OEKFPTNQSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate with MolForge

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Related Compounds

methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 21602071
Kulactone
CID 15560423
Dicirenone
CID 10387872
(4R,8S,9S,13R,16S)-16-hydroxy-9,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
CID 44263766
Meliasenin M, (rel)-
CID 50900151
(2S,4S,7R,8S,9S,12R,13R,18R)-2,9,13,17,17-pentamethyl-7-(4-methyl-3-oxopent-4-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
CID 162953325
16,21-Epoxylanosta-7,24-diene-3,21-dione
CID 277444
3-Methyl-5-[2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propyl]oxolan-2-one
CID 634903
Methyl 3-[3a,6,9b-trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 14778379
Sendanolactone
CID 15906464
3-[3a,6,9b-Trimethyl-3-[1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 73798347

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate?
The IUPAC name of [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate (CID 166440996) is [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate?
The canonical SMILES for [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate is C=C1[C@@H]2C[C@H](OC(C)=O)CC2=CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]3[C@H](C[C@@H]21)OC(=O)[C@H]3C.
What is the InChIKey of [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate?
The InChIKey is WPXBRAYSFOCLEQ-OEKFPTNQSA-N. The full InChI is InChI=1S/C24H32O4/c1-12-17-7-8-24(4)20(11-21-22(24)13(2)23(26)28-21)18(17)6-5-15-9-16(10-19(12)15)27-14(3)25/h5,13,16-22H,1,6-11H2,2-4H3/t13-,16+,17+,18+,19-,20-,21-,22-,24-/m0/s1.
What are the key properties of [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate?
[(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate has a molecular weight of 384.52 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,7S,8R,9S,12S,14R,16S)-7,9-dimethyl-13-methylidene-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-en-16-yl] acetate is sourced from PubChem (CID 166440996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).