2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione

C34H34O9 — CID 162903852

IUPAC2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc([C@@H]3CC[C@@H](O[C@@H]4C[C@H](c5cc6c(cc5C)C(=O)C(OC)=CC6=O)CCO4)OC3)c(C)cc2C1=O
InChIInChI=1S/C34H34O9/c1-17-9-25-23(27(35)14-29(39-3)33(25)37)12-21(17)19-7-8-41-32(11-19)43-31-6-5-20(16-42-31)22-13-24-26(10-18(22)2)34(38)30(40-4)15-28(24)36/h9-10,12-15,19-20,31-32H,5-8,11,16H2,1-4H3/t19-,20-,31-,32-/m1/s1
InChIKeySSUGCERPHSPHKM-SIMYPKSLSA-N
MW586.64 g/mol
LogP5.28
Rot. Bonds6

About 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione

2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione (PubChem CID 162903852) has the molecular formula C34H34O9 and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione
PubChem CID162903852
Molecular FormulaC34H34O9
Molecular Weight586.64 g/mol
Exact Mass586.22
IUPAC Name2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc([C@@H]3CC[C@@H](O[C@@H]4C[C@H](c5cc6c(cc5C)C(=O)C(OC)=CC6=O)CCO4)OC3)c(C)cc2C1=O
InChIInChI=1S/C34H34O9/c1-17-9-25-23(27(35)14-29(39-3)33(25)37)12-21(17)19-7-8-41-32(11-19)43-31-6-5-20(16-42-31)22-13-24-26(10-18(22)2)34(38)30(40-4)15-28(24)36/h9-10,12-15,19-20,31-32H,5-8,11,16H2,1-4H3/t19-,20-,31-,32-/m1/s1
InChIKeySSUGCERPHSPHKM-SIMYPKSLSA-N
XLogP5.28
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione?
The IUPAC name of 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione (CID 162903852) is 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione is COC1=CC(=O)c2cc([C@@H]3CC[C@@H](O[C@@H]4C[C@H](c5cc6c(cc5C)C(=O)C(OC)=CC6=O)CCO4)OC3)c(C)cc2C1=O.
What is the InChIKey of 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione?
The InChIKey is SSUGCERPHSPHKM-SIMYPKSLSA-N. The full InChI is InChI=1S/C34H34O9/c1-17-9-25-23(27(35)14-29(39-3)33(25)37)12-21(17)19-7-8-41-32(11-19)43-31-6-5-20(16-42-31)22-13-24-26(10-18(22)2)34(38)30(40-4)15-28(24)36/h9-10,12-15,19-20,31-32H,5-8,11,16H2,1-4H3/t19-,20-,31-,32-/m1/s1.
What are the key properties of 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione?
2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione has a molecular weight of 586.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(2R,4R)-2-[(2R,5S)-5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione is sourced from PubChem (CID 162903852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).