2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione

C18H19NO4 — CID 71525174

IUPAC2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione
SMILESC=C(CN1C(=O)c2ccccc2C1=O)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19NO4/c1-10-7-8-12(16(21)15(10)20)11(2)9-19-17(22)13-5-3-4-6-14(13)18(19)23/h3-7,12,15-16,20-21H,2,8-9H2,1H3/t12-,15+,16+/m0/s1
InChIKeyBXQZNSPGDSYALG-APHBMKBZSA-N
MW313.35 g/mol
LogP1.53
Rot. Bonds3

About 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione

2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione (PubChem CID 71525174) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione
PubChem CID71525174
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione
SMILESC=C(CN1C(=O)c2ccccc2C1=O)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H19NO4/c1-10-7-8-12(16(21)15(10)20)11(2)9-19-17(22)13-5-3-4-6-14(13)18(19)23/h3-7,12,15-16,20-21H,2,8-9H2,1H3/t12-,15+,16+/m0/s1
InChIKeyBXQZNSPGDSYALG-APHBMKBZSA-N
XLogP1.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione (CID 71525174) is 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione is C=C(CN1C(=O)c2ccccc2C1=O)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione?
The InChIKey is BXQZNSPGDSYALG-APHBMKBZSA-N. The full InChI is InChI=1S/C18H19NO4/c1-10-7-8-12(16(21)15(10)20)11(2)9-19-17(22)13-5-3-4-6-14(13)18(19)23/h3-7,12,15-16,20-21H,2,8-9H2,1H3/t12-,15+,16+/m0/s1.
What are the key properties of 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione?
2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione has a molecular weight of 313.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,5R,6R)-5,6-dihydroxy-4-methylcyclohex-3-en-1-yl]prop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 71525174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).