(3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

C14H24O3 — CID 102317731

IUPAC(3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESCCCCCCC[C@@H]1C(=O)O[C@@H]2CCCO[C@H]12
InChIInChI=1S/C14H24O3/c1-2-3-4-5-6-8-11-13-12(17-14(11)15)9-7-10-16-13/h11-13H,2-10H2,1H3/t11-,12+,13+/m0/s1
InChIKeyQENACQXPAVIIDZ-YNEHKIRRSA-N
MW240.34 g/mol
LogP3.07
Rot. Bonds6

About (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one

(3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (PubChem CID 102317731) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
PubChem CID102317731
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
SMILESCCCCCCC[C@@H]1C(=O)O[C@@H]2CCCO[C@H]12
InChIInChI=1S/C14H24O3/c1-2-3-4-5-6-8-11-13-12(17-14(11)15)9-7-10-16-13/h11-13H,2-10H2,1H3/t11-,12+,13+/m0/s1
InChIKeyQENACQXPAVIIDZ-YNEHKIRRSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-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

(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 52944481
[(2S,3S,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 14188593
[(2S,3S,4S)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 14188595
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
Trihomononactic acid lactone
CID 11206901
[(2R,3S,4R)-2-methyl-5-oxo-4-tetradecyloxolan-3-yl] acetate
CID 21773790
[(2S,3R,4S)-4-hexadecyl-2-methyl-5-oxooxolan-3-yl] acetate
CID 101421022
(3S,4aS,7aS)-3-Hexadecyl-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one
CID 49831496
(+)-Blastmycinone
CID 10999679
Diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate
CID 122214309
Ethyl 2-oxooctahydro-1-benzofuran-3-carboxylate
CID 278447
3-Hexadecyl-4-methoxy-5-methyloxolan-2-one
CID 23872036

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one (CID 102317731) is (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is CCCCCCC[C@@H]1C(=O)O[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
The InChIKey is QENACQXPAVIIDZ-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-3-4-5-6-8-11-13-12(17-14(11)15)9-7-10-16-13/h11-13H,2-10H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one?
(3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one has a molecular weight of 240.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aR)-3-heptyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 102317731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).