(2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one

C14H22O4 — CID 70280472

IUPAC(2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one
SMILESCC1=C(O)[C@@H](C/C(C)=C/CC[C@H](C)CO)OC1=O
InChIInChI=1S/C14H22O4/c1-9(5-4-6-10(2)8-15)7-12-13(16)11(3)14(17)18-12/h5,10,12,15-16H,4,6-8H2,1-3H3/b9-5+/t10-,12+/m0/s1
InChIKeyQSFZIMONTOJZDB-PUDJUEJWSA-N
MW254.33 g/mol
LogP2.49
Rot. Bonds6

About (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one

(2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one (PubChem CID 70280472) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one
PubChem CID70280472
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one
SMILESCC1=C(O)[C@@H](C/C(C)=C/CC[C@H](C)CO)OC1=O
InChIInChI=1S/C14H22O4/c1-9(5-4-6-10(2)8-15)7-12-13(16)11(3)14(17)18-12/h5,10,12,15-16H,4,6-8H2,1-3H3/b9-5+/t10-,12+/m0/s1
InChIKeyQSFZIMONTOJZDB-PUDJUEJWSA-N
XLogP2.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one (CID 70280472) is (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one is CC1=C(O)[C@@H](C/C(C)=C/CC[C@H](C)CO)OC1=O.
What is the InChIKey of (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one?
The InChIKey is QSFZIMONTOJZDB-PUDJUEJWSA-N. The full InChI is InChI=1S/C14H22O4/c1-9(5-4-6-10(2)8-15)7-12-13(16)11(3)14(17)18-12/h5,10,12,15-16H,4,6-8H2,1-3H3/b9-5+/t10-,12+/m0/s1.
What are the key properties of (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one?
(2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one has a molecular weight of 254.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[(E,6S)-7-hydroxy-2,6-dimethylhept-2-enyl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 70280472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).