(4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C10H16O3 — CID 163020310

IUPAC(4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@@H]1CC[C@@H]2[C@@H]1COC(=O)[C@H]2CO
InChIInChI=1S/C10H16O3/c1-6-2-3-7-8(4-11)10(12)13-5-9(6)7/h6-9,11H,2-5H2,1H3/t6-,7+,8+,9-/m1/s1
InChIKeyOWXGCULHKDQVDN-RYPBNFRJSA-N
MW184.23 g/mol
LogP0.81
Rot. Bonds1

About (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 163020310) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID163020310
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@@H]1CC[C@@H]2[C@@H]1COC(=O)[C@H]2CO
InChIInChI=1S/C10H16O3/c1-6-2-3-7-8(4-11)10(12)13-5-9(6)7/h6-9,11H,2-5H2,1H3/t6-,7+,8+,9-/m1/s1
InChIKeyOWXGCULHKDQVDN-RYPBNFRJSA-N
XLogP0.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one with MolForge

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Related Compounds

Dihydronepetalactone
CID 519465
Iridomirmecina
CID 95453
Scabrol A
CID 71458435
Iridomyrmecin
CID 442427
Isodihydronepetalactone
CID 6432179
Isoiridomyrmecin
CID 120743
Hexahydro-3-hydroxy-4,7-dimethyl-cyclopenta[c]pyran-1(3H)-one
CID 5249605
rel-(4R,4aS,7R,7aS)-Hexahydro-4,7-dimethylcyclopenta(c)pyran-1(3H)-one
CID 11019261
methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 118714806
ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 10586236
(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10631872
Alyxialactone
CID 14194343

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 163020310) is (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is C[C@@H]1CC[C@@H]2[C@@H]1COC(=O)[C@H]2CO.
What is the InChIKey of (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is OWXGCULHKDQVDN-RYPBNFRJSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-2-3-7-8(4-11)10(12)13-5-9(6)7/h6-9,11H,2-5H2,1H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 184.23 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7R,7aR)-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 163020310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).