(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

C9H14O3 — CID 10964936

IUPAC(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@@]1(O)CC[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C9H14O3/c1-9(11)3-2-6-4-8(10)12-5-7(6)9/h6-7,11H,2-5H2,1H3/t6-,7+,9-/m1/s1
InChIKeyQYXMXBCIBKZHQR-BKPPORCPSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds

About (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 10964936) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID10964936
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@@]1(O)CC[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C9H14O3/c1-9(11)3-2-6-4-8(10)12-5-7(6)9/h6-7,11H,2-5H2,1H3/t6-,7+,9-/m1/s1
InChIKeyQYXMXBCIBKZHQR-BKPPORCPSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-oxooxolan-3-yl)oxolan-2-one
CID 89449763
5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 22168792
(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 70626491
4-cyclopentyloxolan-2-one
CID 12664736
[(4E)-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 143547378
(4R)-4-[(3S,5R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 131769932
4-(3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 5259544
4-(1-hydroxycyclohexyl)oxolan-2-one
CID 12664730
(1S,6R,7R,8S)-7,8-dihydroxy-3-oxabicyclo[4.2.1]nonan-4-one
CID 71603023
4-[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 91370794
(4R)-4-[(8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 152743413
(3aS,5aR,8R,8aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162910718

Frequently Asked Questions

What is the IUPAC name of (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (CID 10964936) is (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is C[C@@]1(O)CC[C@@H]2CC(=O)OC[C@@H]21.
What is the InChIKey of (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is QYXMXBCIBKZHQR-BKPPORCPSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(11)3-2-6-4-8(10)12-5-7(6)9/h6-7,11H,2-5H2,1H3/t6-,7+,9-/m1/s1.
What are the key properties of (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 10964936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).