(3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one

C14H24O4 — CID 11076066

IUPAC(3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one
SMILESCCCCCCC[C@@H]1OC(=O)[C@@H]2OCC[C@@H]2[C@H]1O
InChIInChI=1S/C14H24O4/c1-2-3-4-5-6-7-11-12(15)10-8-9-17-13(10)14(16)18-11/h10-13,15H,2-9H2,1H3/t10-,11+,12-,13-/m1/s1
InChIKeyRUAKFXBGZCYCLA-YVECIDJPSA-N
MW256.34 g/mol
LogP2.04
Rot. Bonds6

About (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one

(3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one (PubChem CID 11076066) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one.

Molecular Properties

Compound Name(3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one
PubChem CID11076066
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one
SMILESCCCCCCC[C@@H]1OC(=O)[C@@H]2OCC[C@@H]2[C@H]1O
InChIInChI=1S/C14H24O4/c1-2-3-4-5-6-7-11-12(15)10-8-9-17-13(10)14(16)18-11/h10-13,15H,2-9H2,1H3/t10-,11+,12-,13-/m1/s1
InChIKeyRUAKFXBGZCYCLA-YVECIDJPSA-N
XLogP2.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one with MolForge

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Related Compounds

Cytospolide M
CID 56927436
Cytospolide N
CID 56927437
2-(3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethyl 5-cyclohexylpentanoate
CID 91895601
(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
methyl (1S,2R,3R,5S,7S)-2,3-dihydroxy-7-[[(2S)-2-methylbutanoyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]octane-5-carboxylate
CID 118721532
Communiol C
CID 10261875
(3S,5S,6S)-Communiol C
CID 11506590
Lucentide A
CID 139586290
methyl (3S,5S)-5-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoate
CID 162954139
propan-2-yl (2S,5S,6R)-6-[(2S)-4-hydroxy-2-methoxybutyl]-5-methyloxane-2-carboxylate
CID 24867728
3-fluoro-4-hydroxy-2-methyl-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 148607371
(2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylic acid
CID 10634025

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one?
The IUPAC name of (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one (CID 11076066) is (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one.
What is the SMILES notation for (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one?
The canonical SMILES for (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one is CCCCCCC[C@@H]1OC(=O)[C@@H]2OCC[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one?
The InChIKey is RUAKFXBGZCYCLA-YVECIDJPSA-N. The full InChI is InChI=1S/C14H24O4/c1-2-3-4-5-6-7-11-12(15)10-8-9-17-13(10)14(16)18-11/h10-13,15H,2-9H2,1H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one?
(3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one has a molecular weight of 256.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aR)-5-heptyl-4-hydroxy-2,3,3a,4,5,7a-hexahydrofuro[2,3-c]pyran-7-one is sourced from PubChem (CID 11076066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).