2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid

C24H28O10 — CID 74396823

IUPAC2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
SMILESCC1OC(OC2CCC(c3ccc4c(c3O)C(O)=C(CC(=O)O)C(=O)C4=O)OC2C)CCC1O
InChIInChI=1S/C24H28O10/c1-10-15(25)5-8-19(33-10)34-16-6-7-17(32-11(16)2)12-3-4-13-20(21(12)28)22(29)14(9-18(26)27)24(31)23(13)30/h3-4,10-11,15-17,19,25,28-29H,5-9H2,1-2H3,(H,26,27)
InChIKeyVLGJXBGIKMRIEV-UHFFFAOYSA-N
MW476.48 g/mol
LogP2.41
Rot. Bonds5

About 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid

2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid (PubChem CID 74396823) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
PubChem CID74396823
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
SMILESCC1OC(OC2CCC(c3ccc4c(c3O)C(O)=C(CC(=O)O)C(=O)C4=O)OC2C)CCC1O
InChIInChI=1S/C24H28O10/c1-10-15(25)5-8-19(33-10)34-16-6-7-17(32-11(16)2)12-3-4-13-20(21(12)28)22(29)14(9-18(26)27)24(31)23(13)30/h3-4,10-11,15-17,19,25,28-29H,5-9H2,1-2H3,(H,26,27)
InChIKeyVLGJXBGIKMRIEV-UHFFFAOYSA-N
XLogP2.41
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid (CID 74396823) is 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid is CC1OC(OC2CCC(c3ccc4c(c3O)C(O)=C(CC(=O)O)C(=O)C4=O)OC2C)CCC1O.
What is the InChIKey of 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid?
The InChIKey is VLGJXBGIKMRIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O10/c1-10-15(25)5-8-19(33-10)34-16-6-7-17(32-11(16)2)12-3-4-13-20(21(12)28)22(29)14(9-18(26)27)24(31)23(13)30/h3-4,10-11,15-17,19,25,28-29H,5-9H2,1-2H3,(H,26,27).
What are the key properties of 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid?
2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid has a molecular weight of 476.48 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid is sourced from PubChem (CID 74396823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).