[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

C26H32O12 — CID 73346132

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
InChIKeyKESZFNUQHQOKBT-RHYMDBNLSA-N
MW536.53 g/mol
LogP-1.31
Rot. Bonds9

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 73346132) has the molecular formula C26H32O12 and a molecular weight of 536.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
PubChem CID73346132
Molecular FormulaC26H32O12
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1
InChIKeyKESZFNUQHQOKBT-RHYMDBNLSA-N
XLogP-1.31
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (CID 73346132) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
The InChIKey is KESZFNUQHQOKBT-RHYMDBNLSA-N. The full InChI is InChI=1S/C26H32O12/c27-18-16(12-34-24(33)15-9-5-2-6-10-15)37-26(23(32)20(18)29)36-13-17-19(28)21(30)22(31)25(38-17)35-11-14-7-3-1-4-8-14/h1-10,16-23,25-32H,11-13H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 536.53 g/mol, XLogP of -1.31, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 73346132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).