4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol

C31H30O8 — CID 100989019

IUPAC4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCC1(C)O[C@@H](C(O)(c2ccc(O)cc2)c2ccc(O)cc2)[C@H](C(O)(c2ccc(O)cc2)c2ccc(O)cc2)O1
InChIInChI=1S/C31H30O8/c1-29(2)38-27(30(36,19-3-11-23(32)12-4-19)20-5-13-24(33)14-6-20)28(39-29)31(37,21-7-15-25(34)16-8-21)22-9-17-26(35)18-10-22/h3-18,27-28,32-37H,1-2H3/t27-,28-/m1/s1
InChIKeyOOIUQQCYAARABW-VSGBNLITSA-N
MW530.57 g/mol
LogP4.20
Rot. Bonds6

About 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol

4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol (PubChem CID 100989019) has the molecular formula C31H30O8 and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol
PubChem CID100989019
Molecular FormulaC31H30O8
Molecular Weight530.57 g/mol
Exact Mass530.19
IUPAC Name4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol
SMILESCC1(C)O[C@@H](C(O)(c2ccc(O)cc2)c2ccc(O)cc2)[C@H](C(O)(c2ccc(O)cc2)c2ccc(O)cc2)O1
InChIInChI=1S/C31H30O8/c1-29(2)38-27(30(36,19-3-11-23(32)12-4-19)20-5-13-24(33)14-6-20)28(39-29)31(37,21-7-15-25(34)16-8-21)22-9-17-26(35)18-10-22/h3-18,27-28,32-37H,1-2H3/t27-,28-/m1/s1
InChIKeyOOIUQQCYAARABW-VSGBNLITSA-N
XLogP4.20
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol (CID 100989019) is 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol is CC1(C)O[C@@H](C(O)(c2ccc(O)cc2)c2ccc(O)cc2)[C@H](C(O)(c2ccc(O)cc2)c2ccc(O)cc2)O1.
What is the InChIKey of 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol?
The InChIKey is OOIUQQCYAARABW-VSGBNLITSA-N. The full InChI is InChI=1S/C31H30O8/c1-29(2)38-27(30(36,19-3-11-23(32)12-4-19)20-5-13-24(33)14-6-20)28(39-29)31(37,21-7-15-25(34)16-8-21)22-9-17-26(35)18-10-22/h3-18,27-28,32-37H,1-2H3/t27-,28-/m1/s1.
What are the key properties of 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol?
4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol has a molecular weight of 530.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[(4R,5R)-5-[hydroxy-bis(4-hydroxyphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 100989019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).