(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate

C26H40O7 — CID 163045521

IUPAC(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate
SMILESC=C1CC2OC(C3C(C(C)C)CC=C(C)C23)C(C)(OC(C)=O)C(OC(=O)C(O)CC)CC1O
InChIInChI=1S/C26H40O7/c1-8-18(28)25(30)32-21-12-19(29)15(5)11-20-22-14(4)9-10-17(13(2)3)23(22)24(31-20)26(21,7)33-16(6)27/h9,13,17-24,28-29H,5,8,10-12H2,1-4,6-7H3
InChIKeyURLZLLRHLKAHGU-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.32
Rot. Bonds5

About (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate

(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate (PubChem CID 163045521) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate.

Molecular Properties

Compound Name(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate
PubChem CID163045521
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate
SMILESC=C1CC2OC(C3C(C(C)C)CC=C(C)C23)C(C)(OC(C)=O)C(OC(=O)C(O)CC)CC1O
InChIInChI=1S/C26H40O7/c1-8-18(28)25(30)32-21-12-19(29)15(5)11-20-22-14(4)9-10-17(13(2)3)23(22)24(31-20)26(21,7)33-16(6)27/h9,13,17-24,28-29H,5,8,10-12H2,1-4,6-7H3
InChIKeyURLZLLRHLKAHGU-UHFFFAOYSA-N
XLogP3.32
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate
CID 163148488
[(1R,2R,6R,7R,8R,9R,10S,12S)-9,12-dihydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] (2R)-2-butanoyloxybutanoate
CID 162863845
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 101345065
[(1R,2R,6R,7R,8R,9R,10S,12S)-6-[(2R)-1-acetyloxypropan-2-yl]-9,12-dihydroxy-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-10-yl] butanoate
CID 71574093
[(1R,2R,6R,7R,8R,9R,10S,12Z)-9-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102259893
(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,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
(1R,2R,3R,7R,8R,10S,11S,14R)-6,10,14-trimethyl-3-propan-2-yl-14-triethylsilyloxy-15-oxatricyclo[6.6.1.02,7]pentadec-5-ene-10,11-diol
CID 102147841
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 162861523

Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate?
The IUPAC name of (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate (CID 163045521) is (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate.
What is the SMILES notation for (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate?
The canonical SMILES for (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate is C=C1CC2OC(C3C(C(C)C)CC=C(C)C23)C(C)(OC(C)=O)C(OC(=O)C(O)CC)CC1O.
What is the InChIKey of (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate?
The InChIKey is URLZLLRHLKAHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O7/c1-8-18(28)25(30)32-21-12-19(29)15(5)11-20-22-14(4)9-10-17(13(2)3)23(22)24(31-20)26(21,7)33-16(6)27/h9,13,17-24,28-29H,5,8,10-12H2,1-4,6-7H3.
What are the key properties of (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate?
(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate has a molecular weight of 464.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate is sourced from PubChem (CID 163045521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).