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

C15H22O4 — CID 155518332

IUPAC(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
SMILESC=C([C@H]1CC=C(C)CC1)[C@H](O)[C@@H](O)/C=C(\C)C(=O)O
InChIInChI=1S/C15H22O4/c1-9-4-6-12(7-5-9)11(3)14(17)13(16)8-10(2)15(18)19/h4,8,12-14,16-17H,3,5-7H2,1-2H3,(H,18,19)/b10-8+/t12-,13-,14-/m0/s1
InChIKeyBMWFTTBVSXJUPE-OGCFBJAKSA-N
MW266.34 g/mol
LogP2.04
Rot. Bonds5

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

(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid (PubChem CID 155518332) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
PubChem CID155518332
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid
SMILESC=C([C@H]1CC=C(C)CC1)[C@H](O)[C@@H](O)/C=C(\C)C(=O)O
InChIInChI=1S/C15H22O4/c1-9-4-6-12(7-5-9)11(3)14(17)13(16)8-10(2)15(18)19/h4,8,12-14,16-17H,3,5-7H2,1-2H3,(H,18,19)/b10-8+/t12-,13-,14-/m0/s1
InChIKeyBMWFTTBVSXJUPE-OGCFBJAKSA-N
XLogP2.04
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.04
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 (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid?
The IUPAC name of (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid (CID 155518332) is (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid.
What is the SMILES notation for (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid?
The canonical SMILES for (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid is C=C([C@H]1CC=C(C)CC1)[C@H](O)[C@@H](O)/C=C(\C)C(=O)O.
What is the InChIKey of (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid?
The InChIKey is BMWFTTBVSXJUPE-OGCFBJAKSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-4-6-12(7-5-9)11(3)14(17)13(16)8-10(2)15(18)19/h4,8,12-14,16-17H,3,5-7H2,1-2H3,(H,18,19)/b10-8+/t12-,13-,14-/m0/s1.
What are the key properties of (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid?
(2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid has a molecular weight of 266.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4S,5S)-4,5-dihydroxy-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,6-dienoic acid is sourced from PubChem (CID 155518332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).