(4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

C10H16O3 — CID 6428312

IUPAC(4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)OC(O)[C@H]2C
InChIInChI=1S/C10H16O3/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5-9,11H,3-4H2,1-2H3/t5-,6+,7+,8+,9?/m1/s1
InChIKeyPLWVFYKDQKCFIY-OGZZVEMFSA-N
MW184.23 g/mol
LogP1.16
Rot. Bonds

About (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one

(4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 6428312) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID6428312
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)OC(O)[C@H]2C
InChIInChI=1S/C10H16O3/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5-9,11H,3-4H2,1-2H3/t5-,6+,7+,8+,9?/m1/s1
InChIKeyPLWVFYKDQKCFIY-OGZZVEMFSA-N
XLogP1.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one with MolForge

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Related Compounds

Dihydronepetalactone
CID 519465
Iridomyrmecin
CID 442427
Isoiridomyrmecin
CID 120743
Caiophoraenin
CID 3009696
Iridomirmecina
CID 95453
Isodihydronepetalactone
CID 6432179
Hexahydro-3-hydroxy-4,7-dimethyl-cyclopenta[c]pyran-1(3H)-one
CID 5249605
rel-(4R,4aS,7S,7aR)-Hexahydro-4,7-dimethylcyclopenta[c]pyran-3(1H)-one
CID 10899082
rel-(4R,4aS,7R,7aS)-Hexahydro-4,7-dimethylcyclopenta(c)pyran-1(3H)-one
CID 11019261
(4R,4aR,7S,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 11816081
(4S,4aR,7S,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 12310929
(3S,4R,4aR,7S,7aR)-3-hydroxy-4,7-dimethylhexahydrocyclopenta[c]pyran-1(3H)-one
CID 12313275

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one (CID 6428312) is (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is C[C@@H]1CC[C@@H]2[C@H]1C(=O)OC(O)[C@H]2C.
What is the InChIKey of (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is PLWVFYKDQKCFIY-OGZZVEMFSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5-9,11H,3-4H2,1-2H3/t5-,6+,7+,8+,9?/m1/s1.
What are the key properties of (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one?
(4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 184.23 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7R,7aS)-3-hydroxy-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 6428312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).