[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate

C59H63ClO12 — CID 132515137

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)CCl)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C59H63ClO12/c1-2-33-62-58-56(68-39-47-29-17-7-18-30-47)54(66-37-45-25-13-5-14-26-45)53(65-36-44-23-11-4-12-24-44)50(71-58)42-70-59-57(69-40-48-31-19-8-20-32-48)55(67-38-46-27-15-6-16-28-46)52(49(72-59)41-63-51(61)34-60)64-35-43-21-9-3-10-22-43/h2-32,49-50,52-59H,1,33-42H2/t49-,50-,52-,53-,54+,55+,56+,57+,58+,59+/m1/s1
InChIKeyQBHDAPYRXSCLNW-AZVUUYQPSA-N
MW999.59 g/mol
LogP9.95
Rot. Bonds27

About [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate

[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate (PubChem CID 132515137) has the molecular formula C59H63ClO12 and a molecular weight of 999.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate
PubChem CID132515137
Molecular FormulaC59H63ClO12
Molecular Weight999.59 g/mol
Exact Mass998.40
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate
SMILESC=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)CCl)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C59H63ClO12/c1-2-33-62-58-56(68-39-47-29-17-7-18-30-47)54(66-37-45-25-13-5-14-26-45)53(65-36-44-23-11-4-12-24-44)50(71-58)42-70-59-57(69-40-48-31-19-8-20-32-48)55(67-38-46-27-15-6-16-28-46)52(49(72-59)41-63-51(61)34-60)64-35-43-21-9-3-10-22-43/h2-32,49-50,52-59H,1,33-42H2/t49-,50-,52-,53-,54+,55+,56+,57+,58+,59+/m1/s1
InChIKeyQBHDAPYRXSCLNW-AZVUUYQPSA-N
XLogP9.95
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.59
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177438399
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
CID 102123959
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11977109
(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
CID 14393012
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101247694
[(2R,3R,4S,5R,6R)-6-pent-4-enoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101205999
(2S,3S,4R,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11263097
(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11513699

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate (CID 132515137) is [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate is C=CCO[C@H]1O[C@H](CO[C@H]2O[C@H](COC(=O)CCl)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate?
The InChIKey is QBHDAPYRXSCLNW-AZVUUYQPSA-N. The full InChI is InChI=1S/C59H63ClO12/c1-2-33-62-58-56(68-39-47-29-17-7-18-30-47)54(66-37-45-25-13-5-14-26-45)53(65-36-44-23-11-4-12-24-44)50(71-58)42-70-59-57(69-40-48-31-19-8-20-32-48)55(67-38-46-27-15-6-16-28-46)52(49(72-59)41-63-51(61)34-60)64-35-43-21-9-3-10-22-43/h2-32,49-50,52-59H,1,33-42H2/t49-,50-,52-,53-,54+,55+,56+,57+,58+,59+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate?
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate has a molecular weight of 999.59 g/mol, XLogP of 9.95, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 132515137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).