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

C27H40O7 — CID 85407082

IUPAC(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
SMILESC=C1C(OC(C)=O)CCC2(C)CC(O)C3=C(C)CC(OC(=O)CC)C(C(OC(C)=O)C12)C3(C)C
InChIInChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3
InChIKeyCIQZPTJELMJHRG-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.27
Rot. Bonds4

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

(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate (PubChem CID 85407082) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate.

Molecular Properties

Compound Name(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
PubChem CID85407082
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate
SMILESC=C1C(OC(C)=O)CCC2(C)CC(O)C3=C(C)CC(OC(=O)CC)C(C(OC(C)=O)C12)C3(C)C
InChIInChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3
InChIKeyCIQZPTJELMJHRG-UHFFFAOYSA-N
XLogP4.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(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
[(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
[(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
[(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,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,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
[(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
[(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
[(1R,2R,3S,5S,8S,10S,13S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 139031018
(9a-methoxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) acetate
CID 75528873
(8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 22239693

Frequently Asked Questions

What is the IUPAC name of (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
The IUPAC name of (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) is (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate.
What is the SMILES notation for (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
The canonical SMILES for (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate is C=C1C(OC(C)=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 (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
The InChIKey is CIQZPTJELMJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O7/c1-9-21(31)34-20-12-14(2)22-18(30)13-27(8)11-10-19(32-16(4)28)15(3)23(27)25(33-17(5)29)24(20)26(22,6)7/h18-20,23-25,30H,3,9-13H2,1-2,4-8H3.
What are the key properties of (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate?
(2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate has a molecular weight of 476.61 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl) propanoate is sourced from PubChem (CID 85407082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).