4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol

C31H22O7 — CID 163032881

IUPAC4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol
SMILESCc1cc2oc3c(c2cc1Cc1c(-c2ccc(O)cc2O)oc2cc(O)ccc12)COc1cc(O)ccc1-3
InChIInChI=1S/C31H22O7/c1-15-8-28-23(25-14-36-27-12-18(33)4-7-22(27)31(25)37-28)9-16(15)10-24-20-5-2-19(34)13-29(20)38-30(24)21-6-3-17(32)11-26(21)35/h2-9,11-13,32-35H,10,14H2,1H3
InChIKeyUACOTPAJIPGCCB-UHFFFAOYSA-N
MW506.51 g/mol
LogP7.13
Rot. Bonds3

About 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol

4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol (PubChem CID 163032881) has the molecular formula C31H22O7 and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol
PubChem CID163032881
Molecular FormulaC31H22O7
Molecular Weight506.51 g/mol
Exact Mass506.14
IUPAC Name4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol
SMILESCc1cc2oc3c(c2cc1Cc1c(-c2ccc(O)cc2O)oc2cc(O)ccc12)COc1cc(O)ccc1-3
InChIInChI=1S/C31H22O7/c1-15-8-28-23(25-14-36-27-12-18(33)4-7-22(27)31(25)37-28)9-16(15)10-24-20-5-2-19(34)13-29(20)38-30(24)21-6-3-17(32)11-26(21)35/h2-9,11-13,32-35H,10,14H2,1H3
InChIKeyUACOTPAJIPGCCB-UHFFFAOYSA-N
XLogP7.13
TPSA116.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol (CID 163032881) is 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol is Cc1cc2oc3c(c2cc1Cc1c(-c2ccc(O)cc2O)oc2cc(O)ccc12)COc1cc(O)ccc1-3.
What is the InChIKey of 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol?
The InChIKey is UACOTPAJIPGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O7/c1-15-8-28-23(25-14-36-27-12-18(33)4-7-22(27)31(25)37-28)9-16(15)10-24-20-5-2-19(34)13-29(20)38-30(24)21-6-3-17(32)11-26(21)35/h2-9,11-13,32-35H,10,14H2,1H3.
What are the key properties of 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol?
4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol has a molecular weight of 506.51 g/mol, XLogP of 7.13, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-3-[(3-hydroxy-9-methyl-6H-[1]benzofuro[3,2-c]chromen-8-yl)methyl]-1-benzofuran-2-yl]benzene-1,3-diol is sourced from PubChem (CID 163032881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).