[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C33H40O9 — CID 15378568

IUPAC[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1[C@@H](OC(=O)c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H40O9/c1-17-24(37)16-23-28(39-19(3)34)27-18(2)25(42-31(38)22-12-10-9-11-13-22)14-15-33(27,8)30(41-21(5)36)29(40-20(4)35)26(17)32(23,6)7/h9-13,23,25,27-30H,2,14-16H2,1,3-8H3/t23-,25-,27-,28+,29+,30-,33+/m0/s1
InChIKeyKCVBKOGPGLTLNX-KQDCEKGYSA-N
MW580.67 g/mol
LogP4.92
Rot. Bonds5

About [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 15378568) has the molecular formula C33H40O9 and a molecular weight of 580.67 g/mol. Its IUPAC name is [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID15378568
Molecular FormulaC33H40O9
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESC=C1[C@@H](OC(=O)c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C
InChIInChI=1S/C33H40O9/c1-17-24(37)16-23-28(39-19(3)34)27-18(2)25(42-31(38)22-12-10-9-11-13-22)14-15-33(27,8)30(41-21(5)36)29(40-20(4)35)26(17)32(23,6)7/h9-13,23,25,27-30H,2,14-16H2,1,3-8H3/t23-,25-,27-,28+,29+,30-,33+/m0/s1
InChIKeyKCVBKOGPGLTLNX-KQDCEKGYSA-N
XLogP4.92
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.92
H-Bond Donors ≤ 50
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,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate with MolForge

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Related Compounds

[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-2-hydroxy-3-(methylamino)-3-phenylpropanoate
CID 102392440
[(1R,2R,3R,5S,8R,9R,10R)-9,10-diacetyloxy-5-[tert-butyl(dimethyl)silyl]oxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 10973989
[(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,2R,3S,5S,8S,9R,10R)-2-acetyloxy-9,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162976157
[(1R,2R,3R,5S,8R,9R,10R,13S)-2,9,10-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 101049521
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
[(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-10-[(E)-3-phenylprop-2-enoyl]oxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] benzoate
CID 44566208
(10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 163002649
(2,7,9,10-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) (E)-3-phenylprop-2-enoate
CID 14466615
(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
[(1'R,2S,2'R,3'R,5'S,8'S,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
CID 163005712
[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
CID 5319507

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The IUPAC name of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 15378568) is [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The canonical SMILES for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is C=C1[C@@H](OC(=O)c2ccccc2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C.
What is the InChIKey of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The InChIKey is KCVBKOGPGLTLNX-KQDCEKGYSA-N. The full InChI is InChI=1S/C33H40O9/c1-17-24(37)16-23-28(39-19(3)34)27-18(2)25(42-31(38)22-12-10-9-11-13-22)14-15-33(27,8)30(41-21(5)36)29(40-20(4)35)26(17)32(23,6)7/h9-13,23,25,27-30H,2,14-16H2,1,3-8H3/t23-,25-,27-,28+,29+,30-,33+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 580.67 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 15378568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).