[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate

C24H38O3 — CID 154730802

IUPAC[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(OC(=O)CCC)[C@H]2O1
InChIInChI=1S/C24H38O3/c1-7-9-20(25)27-24(6)13-8-10-16(4)14-19-21-17(5)11-12-18(15(2)3)22(21)23(24)26-19/h10,15,18-19,21-23H,5,7-9,11-14H2,1-4,6H3/b16-10-/t18-,19-,21-,22-,23+,24-/m1/s1
InChIKeyLKOJWHNRHCEXFU-WCLKDHLOSA-N
MW374.57 g/mol
LogP5.84
Rot. Bonds4

About [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate

[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate (PubChem CID 154730802) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
PubChem CID154730802
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
SMILESC=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(OC(=O)CCC)[C@H]2O1
InChIInChI=1S/C24H38O3/c1-7-9-20(25)27-24(6)13-8-10-16(4)14-19-21-17(5)11-12-18(15(2)3)22(21)23(24)26-19/h10,15,18-19,21-23H,5,7-9,11-14H2,1-4,6H3/b16-10-/t18-,19-,21-,22-,23+,24-/m1/s1
InChIKeyLKOJWHNRHCEXFU-WCLKDHLOSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate 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,2R,6R,7R,8R,9R,12E)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-ol
CID 139092520
[(1S,2R,4R,5S,6R,7R,8R,9R,12E)-4,5-diacetyloxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 162967461
[(1S,2R,6R,7R,8R,9R,12R,14R)-12,14-dihydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 54598001
[(1S,2R,6R,7R,8R,9R,12R,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163055260
[(1S,2R,3S,6S,7S,8S,9S,12Z)-9-acetyloxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-3-yl] acetate
CID 101067699
(12-hydroperoxy-4-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 163114590
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
[(1R,2R,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 14313366
[(1R,2R,6R,7R,8R,13S)-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] acetate
CID 162969619
[(1R,2S,3R,4R,7R,8R,10Z,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 102458560
[(1R,2S,3R,4R,7R,8R,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-10,14-dimethyl-6-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-10-en-4-yl] acetate
CID 162864024
[(1R,2R,6R,7R,8R,9R,13S)-13-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] benzoate
CID 11408058

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate?
The IUPAC name of [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate (CID 154730802) is [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate.
What is the SMILES notation for [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate?
The canonical SMILES for [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate is C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C/C(C)=C\CC[C@@](C)(OC(=O)CCC)[C@H]2O1.
What is the InChIKey of [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate?
The InChIKey is LKOJWHNRHCEXFU-WCLKDHLOSA-N. The full InChI is InChI=1S/C24H38O3/c1-7-9-20(25)27-24(6)13-8-10-16(4)14-19-21-17(5)11-12-18(15(2)3)22(21)23(24)26-19/h10,15,18-19,21-23H,5,7-9,11-14H2,1-4,6H3/b16-10-/t18-,19-,21-,22-,23+,24-/m1/s1.
What are the key properties of [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate?
[(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate has a molecular weight of 374.57 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,8S,9R,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate is sourced from PubChem (CID 154730802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).