[(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

C28H40O9 — CID 10875024

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@H]2C[C@@H]3C(CO)=CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C28H40O9/c1-14-22(34-15(2)30)12-20-11-21-19(13-29)9-10-23(35-16(3)31)28(21,8)26(37-18(5)33)25(36-17(4)32)24(14)27(20,6)7/h9,20-23,25-26,29H,10-13H2,1-8H3/t20-,21-,22+,23+,25-,26+,28+/m1/s1
InChIKeyBVLCGWPYMQDZNT-JXJVIWGUSA-N
MW520.62 g/mol
LogP3.42
Rot. Bonds5

About [(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

[(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 (PubChem CID 10875024) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10875024
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@H]2C[C@@H]3C(CO)=CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C28H40O9/c1-14-22(34-15(2)30)12-20-11-21-19(13-29)9-10-23(35-16(3)31)28(21,8)26(37-18(5)33)25(36-17(4)32)24(14)27(20,6)7/h9,20-23,25-26,29H,10-13H2,1-8H3/t20-,21-,22+,23+,25-,26+,28+/m1/s1
InChIKeyBVLCGWPYMQDZNT-JXJVIWGUSA-N
XLogP3.42
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,3R,7S,8S,9R,10R,13R,14R)-9,10,13-triacetyloxy-14-hydroxy-4,8,12,15,15-pentamethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
CID 15884916
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
CID 5316326
[(1R,3R,5S,7S,8R,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162838859
(5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl)methyl acetate
CID 78385523
methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate
CID 162406406
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10-triacetyloxy-13-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
CID 5321691
[(1S,3R,5S,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-3-phenyl-2-prop-1-en-2-yloxypropanoate
CID 162835478
(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
[(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
[(1S,3R,5S,7S,8S,9R,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (Z)-3-phenylprop-2-enoate
CID 162841399
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5321763
[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 102146273

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@H]2C[C@@H]3C(CO)=CC[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is BVLCGWPYMQDZNT-JXJVIWGUSA-N. The full InChI is InChI=1S/C28H40O9/c1-14-22(34-15(2)30)12-20-11-21-19(13-29)9-10-23(35-16(3)31)28(21,8)26(37-18(5)33)25(36-17(4)32)24(14)27(20,6)7/h9,20-23,25-26,29H,10-13H2,1-8H3/t20-,21-,22+,23+,25-,26+,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 520.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10875024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).