(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide

C20H23NO7 — CID 118082982

IUPAC(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide
SMILESCc1ccc(O)c2c1C[C@@H](C[C@H]1CC(=O)C(C(N)=O)=C(O)[C@@]1(O)CO)CC2=O
InChIInChI=1S/C20H23NO7/c1-9-2-3-13(23)16-12(9)5-10(6-14(16)24)4-11-7-15(25)17(19(21)27)18(26)20(11,28)8-22/h2-3,10-11,22-23,26,28H,4-8H2,1H3,(H2,21,27)/t10-,11+,20-/m1/s1
InChIKeyCCGNTXYFQVOCEI-QZXWKGOOSA-N
MW389.40 g/mol
LogP0.45
Rot. Bonds4

About (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide

(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide (PubChem CID 118082982) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide
PubChem CID118082982
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide
SMILESCc1ccc(O)c2c1C[C@@H](C[C@H]1CC(=O)C(C(N)=O)=C(O)[C@@]1(O)CO)CC2=O
InChIInChI=1S/C20H23NO7/c1-9-2-3-13(23)16-12(9)5-10(6-14(16)24)4-11-7-15(25)17(19(21)27)18(26)20(11,28)8-22/h2-3,10-11,22-23,26,28H,4-8H2,1H3,(H2,21,27)/t10-,11+,20-/m1/s1
InChIKeyCCGNTXYFQVOCEI-QZXWKGOOSA-N
XLogP0.45
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide?
The IUPAC name of (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide (CID 118082982) is (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide is Cc1ccc(O)c2c1C[C@@H](C[C@H]1CC(=O)C(C(N)=O)=C(O)[C@@]1(O)CO)CC2=O.
What is the InChIKey of (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide?
The InChIKey is CCGNTXYFQVOCEI-QZXWKGOOSA-N. The full InChI is InChI=1S/C20H23NO7/c1-9-2-3-13(23)16-12(9)5-10(6-14(16)24)4-11-7-15(25)17(19(21)27)18(26)20(11,28)8-22/h2-3,10-11,22-23,26,28H,4-8H2,1H3,(H2,21,27)/t10-,11+,20-/m1/s1.
What are the key properties of (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide?
(3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide has a molecular weight of 389.40 g/mol, XLogP of 0.45, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2,3-dihydroxy-3-(hydroxymethyl)-4-[[(2R)-5-hydroxy-8-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 118082982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).