(2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate

C25H38O6 — CID 78385572

IUPAC(2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
SMILESC=C1C(O)CCC2(C)CC(O)C3=C(C)CC(OC(=O)CC)C(C(OC(C)=O)C12)C3(C)C
InChIInChI=1S/C25H38O6/c1-8-19(29)31-18-11-13(2)20-17(28)12-25(7)10-9-16(27)14(3)21(25)23(30-15(4)26)22(18)24(20,5)6/h16-18,21-23,27-28H,3,8-12H2,1-2,4-7H3
InChIKeyIVGZBYIFMCDTOB-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.70
Rot. Bonds3

About (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate

(2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate (PubChem CID 78385572) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate.

Molecular Properties

Compound Name(2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
PubChem CID78385572
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
SMILESC=C1C(O)CCC2(C)CC(O)C3=C(C)CC(OC(=O)CC)C(C(OC(C)=O)C12)C3(C)C
InChIInChI=1S/C25H38O6/c1-8-19(29)31-18-11-13(2)20-17(28)12-25(7)10-9-16(27)14(3)21(25)23(30-15(4)26)22(18)24(20,5)6/h16-18,21-23,27-28H,3,8-12H2,1-2,4-7H3
InChIKeyIVGZBYIFMCDTOB-UHFFFAOYSA-N
XLogP3.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
CID 85407082
[(1S,2S,3S,5S,8S,10S,14S)-5,10,14-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10643383
[(1S,2S,3S,5S,8S,10R,14S)-2-acetyloxy-5-hydroxy-10-(3-hydroxybutan-2-yl)-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102441150
[(1R,2R,3S,5S,8S,10S)-2-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102348634
[(1S,2S,3R,5S,8R,9R,10R,14S)-2,5,10-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-2-methylbutanoate
CID 162835885
[(1S,2S,3R,5S,7S,8S,10S,14S)-2,5,10-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-hydroxy-2-methylbutanoate
CID 11387633
[(1S,2S,3S,5R,6R,8R,10S,14S)-2,5,10,14-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-6-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 25151175
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[(1S,3S,5S,8S,10S,14S)-5,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methyl-3-oxobutanoate
CID 102348625
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(1S,3R,6S,8R,9S,10S,11S)-9,11-diacetyloxy-1-hydroxy-3,17,17-trimethyl-7-methylidene-2-oxo-15-oxatetracyclo[8.5.2.03,8.013,16]heptadec-13(16)-en-6-yl] acetate
CID 66552546
(8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl) acetate
CID 162936230

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
The IUPAC name of (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate (CID 78385572) is (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate.
What is the SMILES notation for (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
The canonical SMILES for (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate is C=C1C(O)CCC2(C)CC(O)C3=C(C)CC(OC(=O)CC)C(C(OC(C)=O)C12)C3(C)C.
What is the InChIKey of (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
The InChIKey is IVGZBYIFMCDTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-8-19(29)31-18-11-13(2)20-17(28)12-25(7)10-9-16(27)14(3)21(25)23(30-15(4)26)22(18)24(20,5)6/h16-18,21-23,27-28H,3,8-12H2,1-2,4-7H3.
What are the key properties of (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
(2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate has a molecular weight of 434.57 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate is sourced from PubChem (CID 78385572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).