[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate

C22H30O6 — CID 130293813

IUPAC[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
SMILESCC(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C22H30O6/c1-10-8-21-11(2)6-15-16(20(15,4)5)14(18(21)26)7-13(9-23)17(25)22(21,27)19(10)28-12(3)24/h7-8,11,14-17,19,23,25,27H,6,9H2,1-5H3/t11?,14-,15+,16-,17+,19-,21?,22-/m0/s1
InChIKeyQOQNLNATTISOJT-QLVBOVHWSA-N
MW390.48 g/mol
LogP1.39
Rot. Bonds2

About [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate

[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate (PubChem CID 130293813) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate.

Molecular Properties

Compound Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
PubChem CID130293813
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate
SMILESCC(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](CC3C)C1(C)C
InChIInChI=1S/C22H30O6/c1-10-8-21-11(2)6-15-16(20(15,4)5)14(18(21)26)7-13(9-23)17(25)22(21,27)19(10)28-12(3)24/h7-8,11,14-17,19,23,25,27H,6,9H2,1-5H3/t11?,14-,15+,16-,17+,19-,21?,22-/m0/s1
InChIKeyQOQNLNATTISOJT-QLVBOVHWSA-N
XLogP1.39
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylbut-2-enoate
CID 171320151
[(4S,5S,6R,10S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate
CID 154730629
[(1S,4S,5S,6R,9S,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate
CID 58470972
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (Z)-2-methylbut-2-enoate;methane
CID 159296526
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] but-2-ynoate
CID 73350864
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] morpholine-4-carboxylate
CID 57410498
[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate
CID 622252
[(4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] tetradecanoate
CID 71721754
[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
CID 578829
(1S,4S,5R,6R,9S,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 131675184
[(1S,4S,5S,6R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2,6,6-trimethylcyclohexene-1-carboxylate
CID 57411810
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 4-methyl-1,2,5-oxadiazole-3-carboxylate
CID 57411807

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate?
The IUPAC name of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate (CID 130293813) is [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate.
What is the SMILES notation for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate?
The canonical SMILES for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate is CC(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](CC3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate?
The InChIKey is QOQNLNATTISOJT-QLVBOVHWSA-N. The full InChI is InChI=1S/C22H30O6/c1-10-8-21-11(2)6-15-16(20(15,4)5)14(18(21)26)7-13(9-23)17(25)22(21,27)19(10)28-12(3)24/h7-8,11,14-17,19,23,25,27H,6,9H2,1-5H3/t11?,14-,15+,16-,17+,19-,21?,22-/m0/s1.
What are the key properties of [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate?
[(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate has a molecular weight of 390.48 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] acetate is sourced from PubChem (CID 130293813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).