(4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

C10H13FO2 — CID 166959715

IUPAC(4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
SMILESCC1=C(F)OC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H13FO2/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5,7-8H,3-4H2,1-2H3/t5-,7+,8+/m0/s1
InChIKeyFTDPOYIHBDSVNH-UIISKDMLSA-N
MW184.21 g/mol
LogP2.41
Rot. Bonds

About (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

(4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one (PubChem CID 166959715) has the molecular formula C10H13FO2 and a molecular weight of 184.21 g/mol. Its IUPAC name is (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
PubChem CID166959715
Molecular FormulaC10H13FO2
Molecular Weight184.21 g/mol
Exact Mass184.09
IUPAC Name(4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
SMILESCC1=C(F)OC(=O)[C@H]2[C@@H]1CC[C@@H]2C
InChIInChI=1S/C10H13FO2/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5,7-8H,3-4H2,1-2H3/t5-,7+,8+/m0/s1
InChIKeyFTDPOYIHBDSVNH-UIISKDMLSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-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

Nepetalactone
CID 92770
nepetalactone cis-trans-form
CID 161367
4abeta,7alpha,7abeta-Nepetalactone
CID 6431022
4aalpha,7alpha,7abeta-Nepetalactone
CID 442430
Nepetalactone, 4aa,7b, 7ab
CID 6431021
(4aR,7R,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 12311117
trans-trans-Nepetalactone
CID 6429144
US20230312476, Comparative Example 2
CID 59040690
US20230312476, Comparative Example 4
CID 89937373
4-methyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 12263010
(4aS,7R,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 12311119
(4aR,7R,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 12311118

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one (CID 166959715) is (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one is CC1=C(F)OC(=O)[C@H]2[C@@H]1CC[C@@H]2C.
What is the InChIKey of (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
The InChIKey is FTDPOYIHBDSVNH-UIISKDMLSA-N. The full InChI is InChI=1S/C10H13FO2/c1-5-3-4-7-6(2)9(11)13-10(12)8(5)7/h5,7-8H,3-4H2,1-2H3/t5-,7+,8+/m0/s1.
What are the key properties of (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one?
(4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one has a molecular weight of 184.21 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-3-fluoro-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 166959715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).