[3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol

C45H48O9 — CID 101388688

IUPAC[3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol
SMILESCOc1ccc2c(c1)OC(C)(C)C=C2C(O)c1cc(C(O)C2=CC(C)(C)Oc3cc(OC)ccc32)cc(C(O)C2=CC(C)(C)Oc3cc(OC)ccc32)c1
InChIInChI=1S/C45H48O9/c1-43(2)22-34(31-13-10-28(49-7)19-37(31)52-43)40(46)25-16-26(41(47)35-23-44(3,4)53-38-20-29(50-8)11-14-32(35)38)18-27(17-25)42(48)36-24-45(5,6)54-39-21-30(51-9)12-15-33(36)39/h10-24,40-42,46-48H,1-9H3
InChIKeySLUAJGSRJHDFDF-UHFFFAOYSA-N
MW732.87 g/mol
LogP8.58
Rot. Bonds9

About [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol

[3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol (PubChem CID 101388688) has the molecular formula C45H48O9 and a molecular weight of 732.87 g/mol. Its IUPAC name is [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol.

Molecular Properties

Compound Name[3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol
PubChem CID101388688
Molecular FormulaC45H48O9
Molecular Weight732.87 g/mol
Exact Mass732.33
IUPAC Name[3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol
SMILESCOc1ccc2c(c1)OC(C)(C)C=C2C(O)c1cc(C(O)C2=CC(C)(C)Oc3cc(OC)ccc32)cc(C(O)C2=CC(C)(C)Oc3cc(OC)ccc32)c1
InChIInChI=1S/C45H48O9/c1-43(2)22-34(31-13-10-28(49-7)19-37(31)52-43)40(46)25-16-26(41(47)35-23-44(3,4)53-38-20-29(50-8)11-14-32(35)38)18-27(17-25)42(48)36-24-45(5,6)54-39-21-30(51-9)12-15-33(36)39/h10-24,40-42,46-48H,1-9H3
InChIKeySLUAJGSRJHDFDF-UHFFFAOYSA-N
XLogP8.58
TPSA116.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol?
The IUPAC name of [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol (CID 101388688) is [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol.
What is the SMILES notation for [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol?
The canonical SMILES for [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol is COc1ccc2c(c1)OC(C)(C)C=C2C(O)c1cc(C(O)C2=CC(C)(C)Oc3cc(OC)ccc32)cc(C(O)C2=CC(C)(C)Oc3cc(OC)ccc32)c1.
What is the InChIKey of [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol?
The InChIKey is SLUAJGSRJHDFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O9/c1-43(2)22-34(31-13-10-28(49-7)19-37(31)52-43)40(46)25-16-26(41(47)35-23-44(3,4)53-38-20-29(50-8)11-14-32(35)38)18-27(17-25)42(48)36-24-45(5,6)54-39-21-30(51-9)12-15-33(36)39/h10-24,40-42,46-48H,1-9H3.
What are the key properties of [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol?
[3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol has a molecular weight of 732.87 g/mol, XLogP of 8.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[hydroxy-(7-methoxy-2,2-dimethylchromen-4-yl)methyl]phenyl]-(7-methoxy-2,2-dimethylchromen-4-yl)methanol is sourced from PubChem (CID 101388688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).