4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione

C27H24O11 — CID 170989302

IUPAC4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione
SMILESCOC1=CC(=O)c2c(cc(OC)c(C(C)C3=C(O)c4c(cc(OC)c(C(C)O)c4O)C(=O)C3=O)c2O)C1=O
InChIInChI=1S/C27H24O11/c1-9(17-14(36-3)6-11-20(24(17)32)13(29)8-16(38-5)22(11)30)18-25(33)21-12(23(31)27(18)35)7-15(37-4)19(10(2)28)26(21)34/h6-10,28,32-34H,1-5H3
InChIKeyYOPZGBQOWYFVSF-UHFFFAOYSA-N
MW524.48 g/mol
LogP2.92
Rot. Bonds6

About 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione

4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione (PubChem CID 170989302) has the molecular formula C27H24O11 and a molecular weight of 524.48 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione.

Molecular Properties

Compound Name4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione
PubChem CID170989302
Molecular FormulaC27H24O11
Molecular Weight524.48 g/mol
Exact Mass524.13
IUPAC Name4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione
SMILESCOC1=CC(=O)c2c(cc(OC)c(C(C)C3=C(O)c4c(cc(OC)c(C(C)O)c4O)C(=O)C3=O)c2O)C1=O
InChIInChI=1S/C27H24O11/c1-9(17-14(36-3)6-11-20(24(17)32)13(29)8-16(38-5)22(11)30)18-25(33)21-12(23(31)27(18)35)7-15(37-4)19(10(2)28)26(21)34/h6-10,28,32-34H,1-5H3
InChIKeyYOPZGBQOWYFVSF-UHFFFAOYSA-N
XLogP2.92
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
CID 15061180
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
5,10-dihydroxy-2-methoxy-6-methylanthracene-1,4-dione
CID 625049
5,7-dichloro-2-methoxynaphthalene-1,4-dione
CID 15029633
7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione
CID 11990004
4,8-dihydroxy-7-(1-hydroxyethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 162911421
8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 14237026
7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione
CID 71713821
2,7,8-trimethoxynaphthalene-1,4-dione
CID 71387360
dimethyl (2S,3R)-2-[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-methoxymethyl]butanedioate
CID 10323919
2-hydroxy-3-methoxy-9,10-dioxoanthracene-1-carbaldehyde
CID 11550926

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione?
The IUPAC name of 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione (CID 170989302) is 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione.
What is the SMILES notation for 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione?
The canonical SMILES for 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione is COC1=CC(=O)c2c(cc(OC)c(C(C)C3=C(O)c4c(cc(OC)c(C(C)O)c4O)C(=O)C3=O)c2O)C1=O.
What is the InChIKey of 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione?
The InChIKey is YOPZGBQOWYFVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O11/c1-9(17-14(36-3)6-11-20(24(17)32)13(29)8-16(38-5)22(11)30)18-25(33)21-12(23(31)27(18)35)7-15(37-4)19(10(2)28)26(21)34/h6-10,28,32-34H,1-5H3.
What are the key properties of 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione?
4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione has a molecular weight of 524.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione is sourced from PubChem (CID 170989302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).