methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate

C14H17NO10S — CID 154088147

IUPACmethyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate
SMILESCOC(=O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)N=C=S
InChIInChI=1S/C14H17NO10S/c1-6(16)12(22,9(19)10(20)25-4)14(24,8(3)18)13(23,7(2)17)11(21)15-5-26/h9,19,22-24H,1-4H3/t9-,12-,13+,14+/m1/s1
InChIKeyUYXDARKZXCPYEX-QQUHWDOBSA-N
MW391.35 g/mol
LogP-2.89
Rot. Bonds8

About methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate

methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate (PubChem CID 154088147) has the molecular formula C14H17NO10S and a molecular weight of 391.35 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate
PubChem CID154088147
Molecular FormulaC14H17NO10S
Molecular Weight391.35 g/mol
Exact Mass391.06
IUPAC Namemethyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate
SMILESCOC(=O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)N=C=S
InChIInChI=1S/C14H17NO10S/c1-6(16)12(22,9(19)10(20)25-4)14(24,8(3)18)13(23,7(2)17)11(21)15-5-26/h9,19,22-24H,1-4H3/t9-,12-,13+,14+/m1/s1
InChIKeyUYXDARKZXCPYEX-QQUHWDOBSA-N
XLogP-2.89
TPSA187.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 5-2.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
The IUPAC name of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate (CID 154088147) is methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
The canonical SMILES for methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate is COC(=O)[C@@H](O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)C(=O)N=C=S.
What is the InChIKey of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
The InChIKey is UYXDARKZXCPYEX-QQUHWDOBSA-N. The full InChI is InChI=1S/C14H17NO10S/c1-6(16)12(22,9(19)10(20)25-4)14(24,8(3)18)13(23,7(2)17)11(21)15-5-26/h9,19,22-24H,1-4H3/t9-,12-,13+,14+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate?
methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate has a molecular weight of 391.35 g/mol, XLogP of -2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-3,4-diacetyl-5-carbonisothiocyanatidoyl-2,3,4,5-tetrahydroxy-6-oxoheptanoate is sourced from PubChem (CID 154088147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).