1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol

C20H16O4 — CID 130462311

IUPAC1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol
SMILESOC1=C(O)[C@H](c2c(O)c(O)cc3ccccc23)C2C=CC=CC2=C1
InChIInChI=1S/C20H16O4/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,13,17,21-24H/t13?,17-/m0/s1
InChIKeyHAFXWIVIUHBTAF-RUINGEJQSA-N
MW320.34 g/mol
LogP4.34
Rot. Bonds1

About 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol

1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol (PubChem CID 130462311) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol.

Molecular Properties

Compound Name1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol
PubChem CID130462311
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol
SMILESOC1=C(O)[C@H](c2c(O)c(O)cc3ccccc23)C2C=CC=CC2=C1
InChIInChI=1S/C20H16O4/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,13,17,21-24H/t13?,17-/m0/s1
InChIKeyHAFXWIVIUHBTAF-RUINGEJQSA-N
XLogP4.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol?
The IUPAC name of 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol (CID 130462311) is 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol.
What is the SMILES notation for 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol?
The canonical SMILES for 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol is OC1=C(O)[C@H](c2c(O)c(O)cc3ccccc23)C2C=CC=CC2=C1.
What is the InChIKey of 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol?
The InChIKey is HAFXWIVIUHBTAF-RUINGEJQSA-N. The full InChI is InChI=1S/C20H16O4/c21-15-9-11-5-1-3-7-13(11)17(19(15)23)18-14-8-4-2-6-12(14)10-16(22)20(18)24/h1-10,13,17,21-24H/t13?,17-/m0/s1.
What are the key properties of 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol?
1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol has a molecular weight of 320.34 g/mol, XLogP of 4.34, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,3-dihydroxy-1,8a-dihydronaphthalen-1-yl]naphthalene-2,3-diol is sourced from PubChem (CID 130462311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).