methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate

C16H21ClO10 — CID 162920006

IUPACmethyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2C(C(=O)OC)=C[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1Cl
InChIInChI=1S/C16H21ClO10/c1-25-15(23)5-3-8(19)11(21)14(9(5)17)27-13-6(16(24)26-2)4-7(18)10(20)12(13)22/h3-4,7-14,18-22H,1-2H3/t7-,8-,9-,10+,11+,12-,13-,14+/m0/s1
InChIKeyASEVULJAKVHVDT-ZOGIQTLHSA-N
MW408.79 g/mol
LogP-2.62
Rot. Bonds4

About methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate

methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 162920006) has the molecular formula C16H21ClO10 and a molecular weight of 408.79 g/mol. Its IUPAC name is methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID162920006
Molecular FormulaC16H21ClO10
Molecular Weight408.79 g/mol
Exact Mass408.08
IUPAC Namemethyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2C(C(=O)OC)=C[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1Cl
InChIInChI=1S/C16H21ClO10/c1-25-15(23)5-3-8(19)11(21)14(9(5)17)27-13-6(16(24)26-2)4-7(18)10(20)12(13)22/h3-4,7-14,18-22H,1-2H3/t7-,8-,9-,10+,11+,12-,13-,14+/m0/s1
InChIKeyASEVULJAKVHVDT-ZOGIQTLHSA-N
XLogP-2.62
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate (CID 162920006) is methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2C(C(=O)OC)=C[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1Cl.
What is the InChIKey of methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is ASEVULJAKVHVDT-ZOGIQTLHSA-N. The full InChI is InChI=1S/C16H21ClO10/c1-25-15(23)5-3-8(19)11(21)14(9(5)17)27-13-6(16(24)26-2)4-7(18)10(20)12(13)22/h3-4,7-14,18-22H,1-2H3/t7-,8-,9-,10+,11+,12-,13-,14+/m0/s1.
What are the key properties of methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate?
methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 408.79 g/mol, XLogP of -2.62, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S,6S)-6-[(1S,2S,5S,6R)-2-chloro-5,6-dihydroxy-3-methoxycarbonylcyclohex-3-en-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 162920006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).