3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one

C29H31ClO7 — CID 132839002

IUPAC3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one
SMILESO=C(CCl)C(O)[C@H]1O[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H31ClO7/c30-16-23(31)24(32)25-26(34-17-20-10-4-1-5-11-20)27(35-18-21-12-6-2-7-13-21)28(29(33)37-25)36-19-22-14-8-3-9-15-22/h1-15,24-29,32-33H,16-19H2/t24?,25-,26-,27+,28-,29-/m1/s1
InChIKeyMBLACKRIKZYGCC-IGCXXYHKSA-N
MW527.01 g/mol
LogP3.63
Rot. Bonds12

About 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one

3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one (PubChem CID 132839002) has the molecular formula C29H31ClO7 and a molecular weight of 527.01 g/mol. Its IUPAC name is 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one.

Molecular Properties

Compound Name3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one
PubChem CID132839002
Molecular FormulaC29H31ClO7
Molecular Weight527.01 g/mol
Exact Mass526.18
IUPAC Name3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one
SMILESO=C(CCl)C(O)[C@H]1O[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H31ClO7/c30-16-23(31)24(32)25-26(34-17-20-10-4-1-5-11-20)27(35-18-21-12-6-2-7-13-21)28(29(33)37-25)36-19-22-14-8-3-9-15-22/h1-15,24-29,32-33H,16-19H2/t24?,25-,26-,27+,28-,29-/m1/s1
InChIKeyMBLACKRIKZYGCC-IGCXXYHKSA-N
XLogP3.63
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.01
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one?
The IUPAC name of 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one (CID 132839002) is 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one.
What is the SMILES notation for 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one?
The canonical SMILES for 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one is O=C(CCl)C(O)[C@H]1O[C@@H](O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one?
The InChIKey is MBLACKRIKZYGCC-IGCXXYHKSA-N. The full InChI is InChI=1S/C29H31ClO7/c30-16-23(31)24(32)25-26(34-17-20-10-4-1-5-11-20)27(35-18-21-12-6-2-7-13-21)28(29(33)37-25)36-19-22-14-8-3-9-15-22/h1-15,24-29,32-33H,16-19H2/t24?,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one?
3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one has a molecular weight of 527.01 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one is sourced from PubChem (CID 132839002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).