(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one

C20H18O5 — CID 11198523

IUPAC(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@H](c2ccc(O)c3c2C(=O)CC[C@@H]3O)c2cccc(O)c21
InChIInChI=1S/C20H18O5/c21-13-3-1-2-11-10(4-6-14(22)18(11)13)12-5-7-16(24)20-17(25)9-8-15(23)19(12)20/h1-3,5,7,10,17,21,24-25H,4,6,8-9H2/t10-,17-/m0/s1
InChIKeyBXGHBKTYAIAELJ-BTDLBPIBSA-N
MW338.36 g/mol
LogP3.22
Rot. Bonds1

About (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one

(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 11198523) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID11198523
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@H](c2ccc(O)c3c2C(=O)CC[C@@H]3O)c2cccc(O)c21
InChIInChI=1S/C20H18O5/c21-13-3-1-2-11-10(4-6-14(22)18(11)13)12-5-7-16(24)20-17(25)9-8-15(23)19(12)20/h1-3,5,7,10,17,21,24-25H,4,6,8-9H2/t10-,17-/m0/s1
InChIKeyBXGHBKTYAIAELJ-BTDLBPIBSA-N
XLogP3.22
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one (CID 11198523) is (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CC[C@H](c2ccc(O)c3c2C(=O)CC[C@@H]3O)c2cccc(O)c21.
What is the InChIKey of (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BXGHBKTYAIAELJ-BTDLBPIBSA-N. The full InChI is InChI=1S/C20H18O5/c21-13-3-1-2-11-10(4-6-14(22)18(11)13)12-5-7-16(24)20-17(25)9-8-15(23)19(12)20/h1-3,5,7,10,17,21,24-25H,4,6,8-9H2/t10-,17-/m0/s1.
What are the key properties of (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one?
(4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 338.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-dihydroxy-8-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 11198523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).