[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C31H30Cl4N2O12 — CID 21339711

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCNC(=O)OCc2ccccc2)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H30Cl4N2O12/c1-14(38)45-13-18-26(47-15(2)39)27(48-16(3)40)25(37-28(41)19-20(29(37)42)22(33)24(35)23(34)21(19)32)30(49-18)44-11-7-10-36-31(43)46-12-17-8-5-4-6-9-17/h4-6,8-9,18,25-27,30H,7,10-13H2,1-3H3,(H,36,43)/t18-,25-,26-,27-,30-/m1/s1
InChIKeyDZXZFOGVMLLRTM-GOYZUBTFSA-N
MW764.39 g/mol
LogP4.75
Rot. Bonds12

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 21339711) has the molecular formula C31H30Cl4N2O12 and a molecular weight of 764.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID21339711
Molecular FormulaC31H30Cl4N2O12
Molecular Weight764.39 g/mol
Exact Mass762.06
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCNC(=O)OCc2ccccc2)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C31H30Cl4N2O12/c1-14(38)45-13-18-26(47-15(2)39)27(48-16(3)40)25(37-28(41)19-20(29(37)42)22(33)24(35)23(34)21(19)32)30(49-18)44-11-7-10-36-31(43)46-12-17-8-5-4-6-9-17/h4-6,8-9,18,25-27,30H,7,10-13H2,1-3H3,(H,36,43)/t18-,25-,26-,27-,30-/m1/s1
InChIKeyDZXZFOGVMLLRTM-GOYZUBTFSA-N
XLogP4.75
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 21339711) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCNC(=O)OCc2ccccc2)[C@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is DZXZFOGVMLLRTM-GOYZUBTFSA-N. The full InChI is InChI=1S/C31H30Cl4N2O12/c1-14(38)45-13-18-26(47-15(2)39)27(48-16(3)40)25(37-28(41)19-20(29(37)42)22(33)24(35)23(34)21(19)32)30(49-18)44-11-7-10-36-31(43)46-12-17-8-5-4-6-9-17/h4-6,8-9,18,25-27,30H,7,10-13H2,1-3H3,(H,36,43)/t18-,25-,26-,27-,30-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 764.39 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]-5-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 21339711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).