(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid

C16H22O4 — CID 10683995

IUPAC(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)C(C)(C)CC(=O)[C@H]2C[C@]21C
InChIInChI=1S/C16H22O4/c1-10(7-13(18)19)5-6-16(20)14(2,3)9-12(17)11-8-15(11,16)4/h5-7,11,20H,8-9H2,1-4H3,(H,18,19)/b6-5+,10-7-/t11-,15-,16-/m1/s1
InChIKeyAGQVXVBJROIHJH-HKWCUMPRSA-N
MW278.35 g/mol
LogP2.33
Rot. Bonds3

About (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid

(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid (PubChem CID 10683995) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid
PubChem CID10683995
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid
SMILESCC(=C/C(=O)O)/C=C/[C@@]1(O)C(C)(C)CC(=O)[C@H]2C[C@]21C
InChIInChI=1S/C16H22O4/c1-10(7-13(18)19)5-6-16(20)14(2,3)9-12(17)11-8-15(11,16)4/h5-7,11,20H,8-9H2,1-4H3,(H,18,19)/b6-5+,10-7-/t11-,15-,16-/m1/s1
InChIKeyAGQVXVBJROIHJH-HKWCUMPRSA-N
XLogP2.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid (CID 10683995) is (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid is CC(=C/C(=O)O)/C=C/[C@@]1(O)C(C)(C)CC(=O)[C@H]2C[C@]21C.
What is the InChIKey of (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is AGQVXVBJROIHJH-HKWCUMPRSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(7-13(18)19)5-6-16(20)14(2,3)9-12(17)11-8-15(11,16)4/h5-7,11,20H,8-9H2,1-4H3,(H,18,19)/b6-5+,10-7-/t11-,15-,16-/m1/s1.
What are the key properties of (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid?
(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 10683995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).