7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

C20H30O3 — CID 75239044

IUPAC7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILESCC1=CCCC(C)(O)C=CC(C(C)C)CCC2=CC(C1)OC2=O
InChIInChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3
InChIKeyKLOZYZWTTNSEEN-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.33
Rot. Bonds1

About 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one (PubChem CID 75239044) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one.

Molecular Properties

Compound Name7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
PubChem CID75239044
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILESCC1=CCCC(C)(O)C=CC(C(C)C)CCC2=CC(C1)OC2=O
InChIInChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3
InChIKeyKLOZYZWTTNSEEN-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,5E,7R,10E,13S)-4,7-dihydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
CID 163011596
(1S,2E,4R,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 162957245
(1S,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 11148775
1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol
CID 522445
(4R,5E,7E,10E,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 163188442
(4R,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 162955521
(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
CID 10756926
(7Z,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 161449094
1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 520190
(1S,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol;(1R,2E,4S,7E,11E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 163472628
(1R,7E,11E)-1,11-dimethyl-4-propan-2-ylcyclotetradeca-2,7,11-trien-1-ol
CID 177482395
[(1R,2R,4E,8R,9E,11S)-2,8-dihydroxy-1,4,8-trimethyl-11-propan-2-ylcyclotrideca-4,9-dien-1-yl]methyl acetate
CID 10021836

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The IUPAC name of 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one (CID 75239044) is 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one.
What is the SMILES notation for 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The canonical SMILES for 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one is CC1=CCCC(C)(O)C=CC(C(C)C)CCC2=CC(C1)OC2=O.
What is the InChIKey of 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The InChIKey is KLOZYZWTTNSEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)16-7-8-17-13-18(23-19(17)21)12-15(3)6-5-10-20(4,22)11-9-16/h6,9,11,13-14,16,18,22H,5,7-8,10,12H2,1-4H3.
What are the key properties of 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one has a molecular weight of 318.46 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one is sourced from PubChem (CID 75239044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).