(7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate

C16H18O3 — CID 10083852

IUPAC(7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate
SMILESCC(=O)OC12CC#CC(O)C(C)(C)C#CC1=CCC2
InChIInChI=1S/C16H18O3/c1-12(17)19-16-9-4-6-13(16)8-11-15(2,3)14(18)7-5-10-16/h6,14,18H,4,9-10H2,1-3H3
InChIKeyAQOXWHZYIUDPHK-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.81
Rot. Bonds1

About (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate

(7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate (PubChem CID 10083852) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate.

Molecular Properties

Compound Name(7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate
PubChem CID10083852
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate
SMILESCC(=O)OC12CC#CC(O)C(C)(C)C#CC1=CCC2
InChIInChI=1S/C16H18O3/c1-12(17)19-16-9-4-6-13(16)8-11-15(2,3)14(18)7-5-10-16/h6,14,18H,4,9-10H2,1-3H3
InChIKeyAQOXWHZYIUDPHK-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1,2-dimethylcyclopent-2-en-1-yl] acetate
CID 175827956
(1-phenylcyclopropyl) acetate
CID 121216912
(4aZ)-9-hydroxy-10,10-dimethyl-6,7,11,12-tetradehydro-2,3,4,9-tetrahydrobenzo[10]annulen-8-one
CID 11806752
[1-(3-hydroxyphenyl)cyclopentyl] acetate
CID 169012987
5,5-dimethylcyclohexene-1-carboxylate
CID 20569392
(1-methylcyclobutyl) acetate
CID 13396130
(E)-4-(5,5-dimethylcyclohexen-1-yl)but-3-en-2-one
CID 166083138
methyl (2Z)-2-(3,7,7-trimethylcyclohept-3-en-1-ylidene)acetate
CID 177487742
(1,4-dihydroxycyclopent-2-en-1-yl) acetate
CID 19431186
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
methyl 2-(2-acetyl-1-methylcyclopent-2-en-1-yl)acetate
CID 101166725
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-4-methoxyoxan-3-yl] acetate
CID 21054039

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate?
The IUPAC name of (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate (CID 10083852) is (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate.
What is the SMILES notation for (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate?
The canonical SMILES for (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate is CC(=O)OC12CC#CC(O)C(C)(C)C#CC1=CCC2.
What is the InChIKey of (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate?
The InChIKey is AQOXWHZYIUDPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-12(17)19-16-9-4-6-13(16)8-11-15(2,3)14(18)7-5-10-16/h6,14,18H,4,9-10H2,1-3H3.
What are the key properties of (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate?
(7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate has a molecular weight of 258.32 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate is sourced from PubChem (CID 10083852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).