[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate

C22H36O5 — CID 163115417

IUPAC[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
SMILESCC(=O)OC1(C)CCC2(C(C)C)C=CC(C)(O)CCC=C(CO)CCC1O2
InChIInChI=1S/C22H36O5/c1-16(2)22-13-11-20(4,25)10-6-7-18(15-23)8-9-19(27-22)21(5,12-14-22)26-17(3)24/h7,11,13,16,19,23,25H,6,8-10,12,14-15H2,1-5H3
InChIKeyXQBSBWAWQOXZND-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.68
Rot. Bonds3

About [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate

[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate (PubChem CID 163115417) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate.

Molecular Properties

Compound Name[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
PubChem CID163115417
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate
SMILESCC(=O)OC1(C)CCC2(C(C)C)C=CC(C)(O)CCC=C(CO)CCC1O2
InChIInChI=1S/C22H36O5/c1-16(2)22-13-11-20(4,25)10-6-7-18(15-23)8-9-19(27-22)21(5,12-14-22)26-17(3)24/h7,11,13,16,19,23,25H,6,8-10,12,14-15H2,1-5H3
InChIKeyXQBSBWAWQOXZND-UHFFFAOYSA-N
XLogP3.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5Z,9S,10E,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,10-diene-2,9-diol
CID 53495364
(1S,2E,4S,7E,11S,12S)-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163108720
[(1S,4E,6S,7R,10Z,14S)-7-hydroxy-11-(hydroxymethyl)-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-yl] acetate
CID 163115986
4,12-dihydroxy-4,8,12-trimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadec-2-en-6-one
CID 162867889
(1R,4R,5E,7R,10E,14R)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,10-diene-4,7-diol
CID 163112532
[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
CID 162907877
(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
CID 162907876
[(1R,2S,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl] acetate
CID 20837671
(1R,2S,5Z,9E,11S,12S)-5-(hydroxymethyl)-1,9-dimethyl-12-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,9-diene-2,12-diol
CID 71624290
(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
CID 163039495
(1R,2S,5R,9R,10E,12R)-9-hydroxy-5,9-dimethyl-12-propan-2-yl-13,17-dioxatricyclo[10.2.2.12,5]heptadec-10-ene-6,14-dione
CID 163133590
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate?
The IUPAC name of [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate (CID 163115417) is [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate.
What is the SMILES notation for [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate?
The canonical SMILES for [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate is CC(=O)OC1(C)CCC2(C(C)C)C=CC(C)(O)CCC=C(CO)CCC1O2.
What is the InChIKey of [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate?
The InChIKey is XQBSBWAWQOXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-16(2)22-13-11-20(4,25)10-6-7-18(15-23)8-9-19(27-22)21(5,12-14-22)26-17(3)24/h7,11,13,16,19,23,25H,6,8-10,12,14-15H2,1-5H3.
What are the key properties of [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate?
[4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-8-(hydroxymethyl)-4,12-dimethyl-1-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-2,7-dien-12-yl] acetate is sourced from PubChem (CID 163115417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).