(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid

C15H24O4 — CID 155524731

IUPAC(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
SMILESCC1=CC[C@H]([C@@](C)(O)[C@@H](O)C/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C15H24O4/c1-10-4-7-12(8-5-10)15(3,19)13(16)9-6-11(2)14(17)18/h4,6,12-13,16,19H,5,7-9H2,1-3H3,(H,17,18)/b11-6+/t12-,13-,15+/m0/s1
InChIKeyDHIQDGIZFCYWLZ-KBOBTTKFSA-N
MW268.35 g/mol
LogP2.27
Rot. Bonds5

About (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid

(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid (PubChem CID 155524731) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
PubChem CID155524731
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
SMILESCC1=CC[C@H]([C@@](C)(O)[C@@H](O)C/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C15H24O4/c1-10-4-7-12(8-5-10)15(3,19)13(16)9-6-11(2)14(17)18/h4,6,12-13,16,19H,5,7-9H2,1-3H3,(H,17,18)/b11-6+/t12-,13-,15+/m0/s1
InChIKeyDHIQDGIZFCYWLZ-KBOBTTKFSA-N
XLogP2.27
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
The IUPAC name of (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid (CID 155524731) is (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid.
What is the SMILES notation for (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
The canonical SMILES for (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid is CC1=CC[C@H]([C@@](C)(O)[C@@H](O)C/C=C(\C)C(=O)O)CC1.
What is the InChIKey of (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
The InChIKey is DHIQDGIZFCYWLZ-KBOBTTKFSA-N. The full InChI is InChI=1S/C15H24O4/c1-10-4-7-12(8-5-10)15(3,19)13(16)9-6-11(2)14(17)18/h4,6,12-13,16,19H,5,7-9H2,1-3H3,(H,17,18)/b11-6+/t12-,13-,15+/m0/s1.
What are the key properties of (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
(E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid has a molecular weight of 268.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S,6R)-5,6-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid is sourced from PubChem (CID 155524731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).