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

C15H24O5 — CID 155555004

IUPAC(E,4S,5S,6R)-4,5,6-trihydroxy-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@@H](O)/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C15H24O5/c1-9-4-6-11(7-5-9)15(3,20)13(17)12(16)8-10(2)14(18)19/h4,8,11-13,16-17,20H,5-7H2,1-3H3,(H,18,19)/b10-8+/t11-,12-,13-,15+/m0/s1
InChIKeyXXNHEUYPKWZRDU-KVXDWFHTSA-N
MW284.35 g/mol
LogP1.24
Rot. Bonds5

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

(E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid (PubChem CID 155555004) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid
PubChem CID155555004
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(E,4S,5S,6R)-4,5,6-trihydroxy-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@@H](O)/C=C(\C)C(=O)O)CC1
InChIInChI=1S/C15H24O5/c1-9-4-6-11(7-5-9)15(3,20)13(17)12(16)8-10(2)14(18)19/h4,8,11-13,16-17,20H,5-7H2,1-3H3,(H,18,19)/b10-8+/t11-,12-,13-,15+/m0/s1
InChIKeyXXNHEUYPKWZRDU-KVXDWFHTSA-N
XLogP1.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
The IUPAC name of (E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid (CID 155555004) is (E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid.
What is the SMILES notation for (E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
The canonical SMILES for (E,4S,5S,6R)-4,5,6-trihydroxy-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@@H](O)/C=C(\C)C(=O)O)CC1.
What is the InChIKey of (E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
The InChIKey is XXNHEUYPKWZRDU-KVXDWFHTSA-N. The full InChI is InChI=1S/C15H24O5/c1-9-4-6-11(7-5-9)15(3,20)13(17)12(16)8-10(2)14(18)19/h4,8,11-13,16-17,20H,5-7H2,1-3H3,(H,18,19)/b10-8+/t11-,12-,13-,15+/m0/s1.
What are the key properties of (E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid?
(E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid has a molecular weight of 284.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S,6R)-4,5,6-trihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-enoic acid is sourced from PubChem (CID 155555004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).