[[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate

C33H46O11 — CID 23393170

IUPAC[[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate
SMILESCC(=O)OC(C)C(=O)C1(C)C(C)CC(OC(C)=O)C(O)(CO)C1C(OC(=O)c1ccccc1)C1(O)CC(O)C(C)=CC1(C)C
InChIInChI=1S/C33H46O11/c1-18-15-30(6,7)33(41,16-24(18)37)28(44-29(39)23-12-10-9-11-13-23)26-31(8,27(38)20(3)42-21(4)35)19(2)14-25(43-22(5)36)32(26,40)17-34/h9-13,15,19-20,24-26,28,34,37,40-41H,14,16-17H2,1-8H3
InChIKeyGCBDTOWEYBTTRW-UHFFFAOYSA-N
MW618.72 g/mol
LogP2.52
Rot. Bonds9

About [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate

[[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate (PubChem CID 23393170) has the molecular formula C33H46O11 and a molecular weight of 618.72 g/mol. Its IUPAC name is [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate.

Molecular Properties

Compound Name[[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate
PubChem CID23393170
Molecular FormulaC33H46O11
Molecular Weight618.72 g/mol
Exact Mass618.30
IUPAC Name[[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate
SMILESCC(=O)OC(C)C(=O)C1(C)C(C)CC(OC(C)=O)C(O)(CO)C1C(OC(=O)c1ccccc1)C1(O)CC(O)C(C)=CC1(C)C
InChIInChI=1S/C33H46O11/c1-18-15-30(6,7)33(41,16-24(18)37)28(44-29(39)23-12-10-9-11-13-23)26-31(8,27(38)20(3)42-21(4)35)19(2)14-25(43-22(5)36)32(26,40)17-34/h9-13,15,19-20,24-26,28,34,37,40-41H,14,16-17H2,1-8H3
InChIKeyGCBDTOWEYBTTRW-UHFFFAOYSA-N
XLogP2.52
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate?
The IUPAC name of [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate (CID 23393170) is [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate.
What is the SMILES notation for [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate?
The canonical SMILES for [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate is CC(=O)OC(C)C(=O)C1(C)C(C)CC(OC(C)=O)C(O)(CO)C1C(OC(=O)c1ccccc1)C1(O)CC(O)C(C)=CC1(C)C.
What is the InChIKey of [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate?
The InChIKey is GCBDTOWEYBTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O11/c1-18-15-30(6,7)33(41,16-24(18)37)28(44-29(39)23-12-10-9-11-13-23)26-31(8,27(38)20(3)42-21(4)35)19(2)14-25(43-22(5)36)32(26,40)17-34/h9-13,15,19-20,24-26,28,34,37,40-41H,14,16-17H2,1-8H3.
What are the key properties of [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate?
[[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate has a molecular weight of 618.72 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-acetyloxy-2-(2-acetyloxypropanoyl)-6-hydroxy-6-(hydroxymethyl)-2,3-dimethylcyclohexyl]-(1,5-dihydroxy-2,2,4-trimethylcyclohex-3-en-1-yl)methyl] benzoate is sourced from PubChem (CID 23393170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).