[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate

C24H34O8 — CID 100959014

IUPAC[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
SMILESCC(=O)O[C@H]1C(=O)/C(C)=C/C[C@H](O)/C(CO)=C/[C@H](O)[C@@H]2C[C@H](OC(C)=O)C(C)=C1C2(C)C
InChIInChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-19(29)17-10-20(31-14(3)26)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1
InChIKeyUEZIGKQZNLXFIA-JDWSNWMQSA-N
MW450.53 g/mol
LogP1.77
Rot. Bonds3

About [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate

[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate (PubChem CID 100959014) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate.

Molecular Properties

Compound Name[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
PubChem CID100959014
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
SMILESCC(=O)O[C@H]1C(=O)/C(C)=C/C[C@H](O)/C(CO)=C/[C@H](O)[C@@H]2C[C@H](OC(C)=O)C(C)=C1C2(C)C
InChIInChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-19(29)17-10-20(31-14(3)26)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1
InChIKeyUEZIGKQZNLXFIA-JDWSNWMQSA-N
XLogP1.77
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate with MolForge

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Related Compounds

[(1R,2S,3E,5S,7S,8S,10R,13S)-7,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 10770201
[(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 177475263
[(1R,2S,3E,5S,7S,10R,13S)-2,7,9,10-tetraacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 154804583
[(1R,3R,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
CID 10875024
[(1Z,3S,4R,6S,9R,11S)-3-acetyloxy-9-hydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
CID 102177172
[(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 101450319
[(1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,10-diacetyloxy-5,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10577146
[(1R,2R,5R,7S,10S,13R)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-phenylprop-2-enoate
CID 162851372
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 14829019
[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
CID 162818997
[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 12016139

Frequently Asked Questions

What is the IUPAC name of [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate?
The IUPAC name of [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate (CID 100959014) is [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate.
What is the SMILES notation for [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate?
The canonical SMILES for [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate is CC(=O)O[C@H]1C(=O)/C(C)=C/C[C@H](O)/C(CO)=C/[C@H](O)[C@@H]2C[C@H](OC(C)=O)C(C)=C1C2(C)C.
What is the InChIKey of [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate?
The InChIKey is UEZIGKQZNLXFIA-JDWSNWMQSA-N. The full InChI is InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-19(29)17-10-20(31-14(3)26)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1.
What are the key properties of [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate?
[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate has a molecular weight of 450.53 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate is sourced from PubChem (CID 100959014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).