2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione

C37H40O14 — CID 11563880

IUPAC2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione
SMILESCC(C)=CC(C1=CC(=O)c2ccccc2C1=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C37H40O14/c1-16(2)11-21(22-12-24(40)17-7-3-5-9-19(17)28(22)41)23-13-25(48-36-33(46)31(44)29(42)26(14-38)49-36)18-8-4-6-10-20(18)35(23)51-37-34(47)32(45)30(43)27(15-39)50-37/h3-13,21,26-27,29-34,36-39,42-47H,14-15H2,1-2H3/t21?,26-,27-,29-,30-,31+,32+,33-,34-,36-,37+/m1/s1
InChIKeyFVZYWZDSOTZVEE-QPRYDICKSA-N
MW708.71 g/mol
LogP0.25
Rot. Bonds9

About 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione

2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione (PubChem CID 11563880) has the molecular formula C37H40O14 and a molecular weight of 708.71 g/mol. Its IUPAC name is 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione
PubChem CID11563880
Molecular FormulaC37H40O14
Molecular Weight708.71 g/mol
Exact Mass708.24
IUPAC Name2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione
SMILESCC(C)=CC(C1=CC(=O)c2ccccc2C1=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C37H40O14/c1-16(2)11-21(22-12-24(40)17-7-3-5-9-19(17)28(22)41)23-13-25(48-36-33(46)31(44)29(42)26(14-38)49-36)18-8-4-6-10-20(18)35(23)51-37-34(47)32(45)30(43)27(15-39)50-37/h3-13,21,26-27,29-34,36-39,42-47H,14-15H2,1-2H3/t21?,26-,27-,29-,30-,31+,32+,33-,34-,36-,37+/m1/s1
InChIKeyFVZYWZDSOTZVEE-QPRYDICKSA-N
XLogP0.25
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 50.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
1-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 25133288
2-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]naphthalene-1,4-dione
CID 102427811
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
3-benzyl-1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 163099317
2-(3,4-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 102522459
methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate
CID 10031663
methyl 3-(3-methylbut-2-enyl)-1,4-bis[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate
CID 95223103

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione (CID 11563880) is 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione is CC(C)=CC(C1=CC(=O)c2ccccc2C1=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione?
The InChIKey is FVZYWZDSOTZVEE-QPRYDICKSA-N. The full InChI is InChI=1S/C37H40O14/c1-16(2)11-21(22-12-24(40)17-7-3-5-9-19(17)28(22)41)23-13-25(48-36-33(46)31(44)29(42)26(14-38)49-36)18-8-4-6-10-20(18)35(23)51-37-34(47)32(45)30(43)27(15-39)50-37/h3-13,21,26-27,29-34,36-39,42-47H,14-15H2,1-2H3/t21?,26-,27-,29-,30-,31+,32+,33-,34-,36-,37+/m1/s1.
What are the key properties of 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione?
2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione has a molecular weight of 708.71 g/mol, XLogP of 0.25, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalen-2-yl]-3-methylbut-2-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 11563880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).