[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate

C23H32O8 — CID 163066593

IUPAC[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate
SMILESC=C1C(O)CC2(C)C(OC(C)=O)C(O)C3=C(C)C(=O)CC3(C(C)(C)O)C(OC(C)=O)C12
InChIInChI=1S/C23H32O8/c1-10-15(27)9-23(21(5,6)29)16(10)18(28)20(31-13(4)25)22(7)8-14(26)11(2)17(22)19(23)30-12(3)24/h14,17-20,26,28-29H,2,8-9H2,1,3-7H3
InChIKeyNQQDPSJHQWSGPG-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.21
Rot. Bonds3

About [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate

[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate (PubChem CID 163066593) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate
PubChem CID163066593
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate
SMILESC=C1C(O)CC2(C)C(OC(C)=O)C(O)C3=C(C)C(=O)CC3(C(C)(C)O)C(OC(C)=O)C12
InChIInChI=1S/C23H32O8/c1-10-15(27)9-23(21(5,6)29)16(10)18(28)20(31-13(4)25)22(7)8-14(26)11(2)17(22)19(23)30-12(3)24/h14,17-20,26,28-29H,2,8-9H2,1,3-7H3
InChIKeyNQQDPSJHQWSGPG-UHFFFAOYSA-N
XLogP1.21
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate?
The IUPAC name of [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate (CID 163066593) is [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate.
What is the SMILES notation for [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate?
The canonical SMILES for [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate is C=C1C(O)CC2(C)C(OC(C)=O)C(O)C3=C(C)C(=O)CC3(C(C)(C)O)C(OC(C)=O)C12.
What is the InChIKey of [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate?
The InChIKey is NQQDPSJHQWSGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-10-15(27)9-23(21(5,6)29)16(10)18(28)20(31-13(4)25)22(7)8-14(26)11(2)17(22)19(23)30-12(3)24/h14,17-20,26,28-29H,2,8-9H2,1,3-7H3.
What are the key properties of [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate?
[5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate has a molecular weight of 436.50 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4,7-dihydroxy-9a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-8-methylidene-2-oxo-4,5,6,7,8a,9-hexahydro-1H-cyclopenta[f]azulen-9-yl] acetate is sourced from PubChem (CID 163066593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).