[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate

C22H36O5 — CID 163125476

IUPAC[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate
SMILESCC(=O)OC1CCC(C)=CCCC(C)(O)C=CC2(C(C)(C)O)CCC1(C)O2
InChIInChI=1S/C22H36O5/c1-16-8-7-11-20(5,25)12-14-22(19(3,4)24)15-13-21(6,27-22)18(10-9-16)26-17(2)23/h8,12,14,18,24-25H,7,9-11,13,15H2,1-6H3
InChIKeyDCZBOZLOIHNGSF-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.82
Rot. Bonds2

About [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate

[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate (PubChem CID 163125476) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate.

Molecular Properties

Compound Name[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate
PubChem CID163125476
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate
SMILESCC(=O)OC1CCC(C)=CCCC(C)(O)C=CC2(C(C)(C)O)CCC1(C)O2
InChIInChI=1S/C22H36O5/c1-16-8-7-11-20(5,25)12-14-22(19(3,4)24)15-13-21(6,27-22)18(10-9-16)26-17(2)23/h8,12,14,18,24-25H,7,9-11,13,15H2,1-6H3
InChIKeyDCZBOZLOIHNGSF-UHFFFAOYSA-N
XLogP3.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.82
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

1-(2-hydroxypropan-2-yl)-4,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-2,7-diene-4,12-diol
CID 163116862
[(1S,2R,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 123252803
[(1R,2S,5Z,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 162934789
[(1S,2R,9Z,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate
CID 177419568
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
(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,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
CID 23232805
(1S,2E,4S,7E,11E)-4-(2-hydroxypropan-2-yl)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
CID 162941479
(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
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
CID 23266101
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
[(1R,4S,6S,7Z,11S)-6-acetyloxy-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-en-4-yl] acetate
CID 162914606

Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate?
The IUPAC name of [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate (CID 163125476) is [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate.
What is the SMILES notation for [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate?
The canonical SMILES for [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate is CC(=O)OC1CCC(C)=CCCC(C)(O)C=CC2(C(C)(C)O)CCC1(C)O2.
What is the InChIKey of [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate?
The InChIKey is DCZBOZLOIHNGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-16-8-7-11-20(5,25)12-14-22(19(3,4)24)15-13-21(6,27-22)18(10-9-16)26-17(2)23/h8,12,14,18,24-25H,7,9-11,13,15H2,1-6H3.
What are the key properties of [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate?
[9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate has a molecular weight of 380.53 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-12-(2-hydroxypropan-2-yl)-1,5,9-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,10-dien-2-yl] acetate is sourced from PubChem (CID 163125476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).