4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one

C14H18O3 — CID 76524608

IUPAC4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one
SMILESCC1(C)C=C2C3=C(COC3=O)C(C)(O)CC2C1
InChIInChI=1S/C14H18O3/c1-13(2)4-8-5-14(3,16)10-7-17-12(15)11(10)9(8)6-13/h6,8,16H,4-5,7H2,1-3H3
InChIKeyBKWDAGVLBIHJQD-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.97
Rot. Bonds

About 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one

4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one (PubChem CID 76524608) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one.

Molecular Properties

Compound Name4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one
PubChem CID76524608
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one
SMILESCC1(C)C=C2C3=C(COC3=O)C(C)(O)CC2C1
InChIInChI=1S/C14H18O3/c1-13(2)4-8-5-14(3,16)10-7-17-12(15)11(10)9(8)6-13/h6,8,16H,4-5,7H2,1-3H3
InChIKeyBKWDAGVLBIHJQD-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one
CID 57404422
(4S,4aS)-4-hydroxy-3-(hydroxymethyl)-4,6,6-trimethyl-4a,5-dihydrocyclopenta[f][2]benzofuran-8-one
CID 146683290
2,2,6-trimethyl-1,6,7,7a-tetrahydroindene-4-carboxylic acid
CID 123301360
(3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one
CID 139192104
(5aS,9aS)-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3,4-dione
CID 139591300
8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione
CID 76524607
2-ethynyl-4,4-dimethylcyclopent-2-en-1-ol
CID 10975543
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
1-[(5R)-3,3,5-trimethylcyclohexen-1-yl]ethanone
CID 135353184
(1S,7R,10R,11R)-11-(hydroxymethyl)-7-methyl-10-propan-2-yl-4-oxatricyclo[5.3.1.02,6]undec-2(6)-en-3-one
CID 53360555
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
3,3-dimethyl-4-oxocyclopentane-1-carboxylic acid
CID 567708

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one?
The IUPAC name of 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one (CID 76524608) is 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one.
What is the SMILES notation for 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one?
The canonical SMILES for 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one is CC1(C)C=C2C3=C(COC3=O)C(C)(O)CC2C1.
What is the InChIKey of 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one?
The InChIKey is BKWDAGVLBIHJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)4-8-5-14(3,16)10-7-17-12(15)11(10)9(8)6-13/h6,8,16H,4-5,7H2,1-3H3.
What are the key properties of 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one?
4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one has a molecular weight of 234.29 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,7,7-trimethyl-3,5,5a,6-tetrahydrocyclopenta[g][2]benzofuran-1-one is sourced from PubChem (CID 76524608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).