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

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

(3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide (PubChem CID 118083358) has the molecular formula C23H23NO8 and a molecular weight of 441.44 g/mol. Its IUPAC name is (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound Name	(3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide
PubChem CID	118083358
Molecular Formula	C23H23NO8
Molecular Weight	441.44 g/mol
Exact Mass	441.14
IUPAC Name	(3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide
SMILES	NC(=O)C1=C(O)[C@@](O)(CO)[C@@H](C[C@H]2CC(=O)c3c(O)ccc(-c4ccoc4)c3C2)CC1=O
InChI	InChI=1S/C23H23NO8/c24-22(30)20-18(28)8-13(23(31,10-25)21(20)29)5-11-6-15-14(12-3-4-32-9-12)1-2-16(26)19(15)17(27)7-11/h1-4,9,11,13,25-26,29,31H,5-8,10H2,(H2,24,30)/t11-,13+,23-/m1/s1
InChIKey	WZHXSKIMZLVBPC-NUZDRIJOSA-N
XLogP	1.40
TPSA	171.29 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?

The IUPAC name of (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide (CID 118083358) is (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide is NC(=O)C1=C(O)[C@@](O)(CO)[C@@H](C[C@H]2CC(=O)c3c(O)ccc(-c4ccoc4)c3C2)CC1=O.

What is the InChIKey of (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?

The InChIKey is WZHXSKIMZLVBPC-NUZDRIJOSA-N. The full InChI is InChI=1S/C23H23NO8/c24-22(30)20-18(28)8-13(23(31,10-25)21(20)29)5-11-6-15-14(12-3-4-32-9-12)1-2-16(26)19(15)17(27)7-11/h1-4,9,11,13,25-26,29,31H,5-8,10H2,(H2,24,30)/t11-,13+,23-/m1/s1.

What are the key properties of (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide?

(3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[[(2R)-8-(furan-3-yl)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]methyl]-2,3-dihydroxy-3-(hydroxymethyl)-6-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 118083358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).