ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol

C28H28O4 — CID 90856898

IUPACethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol
SMILESC=c1ccc2c(c1O)Oc1c(ccc(O)c1O)C=2c1ccc2ccccc2c1.CC.CC
InChIInChI=1S/C24H16O4.2C2H6/c1-13-6-9-17-20(16-8-7-14-4-2-3-5-15(14)12-16)18-10-11-19(25)22(27)24(18)28-23(17)21(13)26;2*1-2/h2-12,25-27H,1H2;2*1-2H3
InChIKeyNLDGCCSVRFCXQQ-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.77
Rot. Bonds1

About ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol

ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol (PubChem CID 90856898) has the molecular formula C28H28O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol.

Molecular Properties

Compound Nameethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol
PubChem CID90856898
Molecular FormulaC28H28O4
Molecular Weight428.53 g/mol
Exact Mass428.20
IUPAC Nameethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol
SMILESC=c1ccc2c(c1O)Oc1c(ccc(O)c1O)C=2c1ccc2ccccc2c1.CC.CC
InChIInChI=1S/C24H16O4.2C2H6/c1-13-6-9-17-20(16-8-7-14-4-2-3-5-15(14)12-16)18-10-11-19(25)22(27)24(18)28-23(17)21(13)26;2*1-2/h2-12,25-27H,1H2;2*1-2H3
InChIKeyNLDGCCSVRFCXQQ-UHFFFAOYSA-N
XLogP5.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.77
H-Bond Donors ≤ 53
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 ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol?
The IUPAC name of ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol (CID 90856898) is ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol.
What is the SMILES notation for ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol?
The canonical SMILES for ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol is C=c1ccc2c(c1O)Oc1c(ccc(O)c1O)C=2c1ccc2ccccc2c1.CC.CC.
What is the InChIKey of ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol?
The InChIKey is NLDGCCSVRFCXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O4.2C2H6/c1-13-6-9-17-20(16-8-7-14-4-2-3-5-15(14)12-16)18-10-11-19(25)22(27)24(18)28-23(17)21(13)26;2*1-2/h2-12,25-27H,1H2;2*1-2H3.
What are the key properties of ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol?
ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol has a molecular weight of 428.53 g/mol, XLogP of 5.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methylidene-9-naphthalen-2-ylxanthene-3,4,5-triol is sourced from PubChem (CID 90856898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).