(2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one

C16H26O5 — CID 139589732

IUPAC(2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESCCCCCCC[C@@H]1OC2=C(C(=O)O[C@H]2C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-9-11-16(3,19)14(17)12-13(21-11)10(2)20-15(12)18/h10-11,14,17,19H,4-9H2,1-3H3/t10-,11-,14-,16+/m0/s1
InChIKeyVVQFDQXQOOFTTF-KFYUAXIPSA-N
MW298.38 g/mol
LogP2.06
Rot. Bonds6

About (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one

(2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one (PubChem CID 139589732) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one
PubChem CID139589732
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one
SMILESCCCCCCC[C@@H]1OC2=C(C(=O)O[C@H]2C)[C@H](O)[C@]1(C)O
InChIInChI=1S/C16H26O5/c1-4-5-6-7-8-9-11-16(3,19)14(17)12-13(21-11)10(2)20-15(12)18/h10-11,14,17,19H,4-9H2,1-3H3/t10-,11-,14-,16+/m0/s1
InChIKeyVVQFDQXQOOFTTF-KFYUAXIPSA-N
XLogP2.06
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-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

Rubratoxin B
CID 11969548
Npc328428
CID 5316704
rel-(6R,7R,Z)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 13965087
Pestalotheol A
CID 24862536
(Z)-6,7-cis-dihydroxyligustilide
CID 5321251
Senkyunolide I
CID 11521428
(3R,6S,7S)-3-Butyl-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 24121290
Castaneiolide
CID 366241
Senkyunolide N
CID 15138552
(4S,5S,6Z,9S)-4-hydroxy-5-[(1S)-1-hydroxyheptyl]-9-[(R)-hydroxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxo-5,8,9,10-tetrahydro-4H-cyclonona[c]furan-6,7-dicarboxylic acid
CID 155553623
(1aR,2R,5R,6R,6aS)-5-Hexyl-2,5,6,6a-tetrahydro-2,6-dihydroxyoxireno(f)isobenzofuran-3(1aH)-one
CID 3009420
(2E,6E,10S)-10-hydroxy-10-[(2S,5R)-5-hydroxy-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-yl]-2,6-dimethylundeca-2,6-dienoic acid
CID 72704487

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one?
The IUPAC name of (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one (CID 139589732) is (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one?
The canonical SMILES for (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one is CCCCCCC[C@@H]1OC2=C(C(=O)O[C@H]2C)[C@H](O)[C@]1(C)O.
What is the InChIKey of (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one?
The InChIKey is VVQFDQXQOOFTTF-KFYUAXIPSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-5-6-7-8-9-11-16(3,19)14(17)12-13(21-11)10(2)20-15(12)18/h10-11,14,17,19H,4-9H2,1-3H3/t10-,11-,14-,16+/m0/s1.
What are the key properties of (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one?
(2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one has a molecular weight of 298.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,7S)-2-heptyl-3,4-dihydroxy-3,7-dimethyl-4,7-dihydro-2H-furo[3,4-b]pyran-5-one is sourced from PubChem (CID 139589732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).