(4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate

C19H23NO6 — CID 139614749

IUPAC(4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate
SMILESCC1=CC(O)C(O)C(C)(C)CC1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23NO6/c1-12-10-15(21)18(23)19(2,3)11-16(12)26-17(22)9-6-13-4-7-14(8-5-13)20(24)25/h4-10,15-16,18,21,23H,11H2,1-3H3
InChIKeyRJBBXKPRNMNOFC-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.62
Rot. Bonds4

About (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate

(4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 139614749) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate
PubChem CID139614749
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate
SMILESCC1=CC(O)C(O)C(C)(C)CC1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23NO6/c1-12-10-15(21)18(23)19(2,3)11-16(12)26-17(22)9-6-13-4-7-14(8-5-13)20(24)25/h4-10,15-16,18,21,23H,11H2,1-3H3
InChIKeyRJBBXKPRNMNOFC-UHFFFAOYSA-N
XLogP2.62
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate (CID 139614749) is (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate is CC1=CC(O)C(O)C(C)(C)CC1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is RJBBXKPRNMNOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-12-10-15(21)18(23)19(2,3)11-16(12)26-17(22)9-6-13-4-7-14(8-5-13)20(24)25/h4-10,15-16,18,21,23H,11H2,1-3H3.
What are the key properties of (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate?
(4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 361.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-yl) 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 139614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).