methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C19H24Cl2N2O11 — CID 101047699

IUPACmethyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(CCCl)CCCl)cc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H24Cl2N2O11/c1-31-17(27)16-14(25)13(24)15(26)18(34-16)33-12-3-2-10(8-11(12)23(29)30)9-32-19(28)22(6-4-20)7-5-21/h2-3,8,13-16,18,24-26H,4-7,9H2,1H3/t13-,14-,15+,16-,18+/m0/s1
InChIKeyPJXNLERSPUQTOV-RNGZQALNSA-N
MW527.31 g/mol
LogP0.37
Rot. Bonds10

About methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 101047699) has the molecular formula C19H24Cl2N2O11 and a molecular weight of 527.31 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID101047699
Molecular FormulaC19H24Cl2N2O11
Molecular Weight527.31 g/mol
Exact Mass526.08
IUPAC Namemethyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(CCCl)CCCl)cc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H24Cl2N2O11/c1-31-17(27)16-14(25)13(24)15(26)18(34-16)33-12-3-2-10(8-11(12)23(29)30)9-32-19(28)22(6-4-20)7-5-21/h2-3,8,13-16,18,24-26H,4-7,9H2,1H3/t13-,14-,15+,16-,18+/m0/s1
InChIKeyPJXNLERSPUQTOV-RNGZQALNSA-N
XLogP0.37
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.31
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 101047699) is methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)N(CCCl)CCCl)cc2[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is PJXNLERSPUQTOV-RNGZQALNSA-N. The full InChI is InChI=1S/C19H24Cl2N2O11/c1-31-17(27)16-14(25)13(24)15(26)18(34-16)33-12-3-2-10(8-11(12)23(29)30)9-32-19(28)22(6-4-20)7-5-21/h2-3,8,13-16,18,24-26H,4-7,9H2,1H3/t13-,14-,15+,16-,18+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 527.31 g/mol, XLogP of 0.37, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 101047699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).