[6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate

C35H44O11 — CID 163178173

IUPAC[6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate
SMILESC=C1C(OC(=O)c2ccccc2)C(O)C(OC(C)=O)C(C)(C)C=CC(C)C23CC(C)(O2)C(OC(C)=O)C(C3=O)C1OC(=O)C(C)C
InChIInChI=1S/C35H44O11/c1-18(2)31(40)44-26-20(4)27(45-32(41)23-13-11-10-12-14-23)25(38)30(43-22(6)37)33(7,8)16-15-19(3)35-17-34(9,46-35)29(42-21(5)36)24(26)28(35)39/h10-16,18-19,24-27,29-30,38H,4,17H2,1-3,5-9H3
InChIKeyYCCNSZADCQXKKU-UHFFFAOYSA-N
MW640.73 g/mol
LogP3.91
Rot. Bonds6

About [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate

[6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate (PubChem CID 163178173) has the molecular formula C35H44O11 and a molecular weight of 640.73 g/mol. Its IUPAC name is [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate.

Molecular Properties

Compound Name[6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate
PubChem CID163178173
Molecular FormulaC35H44O11
Molecular Weight640.73 g/mol
Exact Mass640.29
IUPAC Name[6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate
SMILESC=C1C(OC(=O)c2ccccc2)C(O)C(OC(C)=O)C(C)(C)C=CC(C)C23CC(C)(O2)C(OC(C)=O)C(C3=O)C1OC(=O)C(C)C
InChIInChI=1S/C35H44O11/c1-18(2)31(40)44-26-20(4)27(45-32(41)23-13-11-10-12-14-23)25(38)30(43-22(6)37)33(7,8)16-15-19(3)35-17-34(9,46-35)29(42-21(5)36)24(26)28(35)39/h10-16,18-19,24-27,29-30,38H,4,17H2,1-3,5-9H3
InChIKeyYCCNSZADCQXKKU-UHFFFAOYSA-N
XLogP3.91
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3aR,5S,9S,10S,11S,13aS)-1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-13-yl] benzoate
CID 163087291
[(1R,2R,3aR,4R,5S,6E,9S,10R,11S,13R,13aS)-1,2,4,9,10-pentaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 11388681
[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-2,11,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 155555831
[1,2,9,10-tetraacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-11-propanoyloxy-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-4-yl] benzoate
CID 162853716
[(1S,2S,3aS,4R,5R,6E,9R,10R,11R,13S,13aR)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 102316416
[(1S,2S,3aR,4R,5R,6E,10R,11S,13aR)-11,13-diacetyloxy-3a,4-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-10-(2-methylpropanoyloxy)-9-oxo-2,3,4,5,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 163126888
[(1S,2S,3aS,5S,9R,10R,11R,13aR)-1,2,3a,10-tetraacetyloxy-12-(acetyloxymethyl)-2,5,8,8-tetramethyl-11-(2-methylpropanoyloxy)-4-oxo-3,5,9,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-9-yl] benzoate
CID 162858889
[(1S,2S,3aR,5S,6Z,9S,10S,11S,13R,13aR)-1,3a,9,10,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-11-yl] benzoate
CID 102017565
[1,3a,10,11-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-13-(2-methylpropanoyloxy)-4-oxo-2-(pyridine-3-carbonyloxy)-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 85404540
(10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl) benzoate
CID 74041564
[(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate
CID 10009729
[(1S,2S,3aR,5R,9S,10S,11S,13R,13aR)-1,10,13-triacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
CID 162887975

Frequently Asked Questions

What is the IUPAC name of [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate?
The IUPAC name of [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate (CID 163178173) is [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate.
What is the SMILES notation for [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate?
The canonical SMILES for [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate is C=C1C(OC(=O)c2ccccc2)C(O)C(OC(C)=O)C(C)(C)C=CC(C)C23CC(C)(O2)C(OC(C)=O)C(C3=O)C1OC(=O)C(C)C.
What is the InChIKey of [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate?
The InChIKey is YCCNSZADCQXKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O11/c1-18(2)31(40)44-26-20(4)27(45-32(41)23-13-11-10-12-14-23)25(38)30(43-22(6)37)33(7,8)16-15-19(3)35-17-34(9,46-35)29(42-21(5)36)24(26)28(35)39/h10-16,18-19,24-27,29-30,38H,4,17H2,1-3,5-9H3.
What are the key properties of [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate?
[6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate has a molecular weight of 640.73 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6,12-diacetyloxy-7-hydroxy-2,5,5,13-tetramethyl-9-methylidene-10-(2-methylpropanoyloxy)-15-oxo-14-oxatricyclo[9.3.1.11,13]hexadec-3-en-8-yl] benzoate is sourced from PubChem (CID 163178173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).