[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate

C33H44O12 — CID 10258498

IUPAC[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate
SMILESCC(=O)OC[C@H]1[C@H]2[C@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1
InChIKeyWYKZKHDIJKKRNQ-VEHPFIPQSA-N
MW632.70 g/mol
LogP1.85
Rot. Bonds7

About [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate

[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate (PubChem CID 10258498) has the molecular formula C33H44O12 and a molecular weight of 632.70 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate
PubChem CID10258498
Molecular FormulaC33H44O12
Molecular Weight632.70 g/mol
Exact Mass632.28
IUPAC Name[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate
SMILESCC(=O)OC[C@H]1[C@H]2[C@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1
InChIKeyWYKZKHDIJKKRNQ-VEHPFIPQSA-N
XLogP1.85
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate?
The IUPAC name of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate (CID 10258498) is [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate.
What is the SMILES notation for [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate?
The canonical SMILES for [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate is CC(=O)OC[C@H]1[C@H]2[C@H](O)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate?
The InChIKey is WYKZKHDIJKKRNQ-VEHPFIPQSA-N. The full InChI is InChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1.
What are the key properties of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate?
[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate has a molecular weight of 632.70 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate is sourced from PubChem (CID 10258498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).