(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide

C10H19NO9S — CID 88703987

IUPAC(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide
SMILESC=CCS(=O)(=O)NC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H19NO9S/c1-2-3-21(19,20)11-10(18)9(17)8(16)7(15)6(14)5(13)4-12/h2,5-9,12-17H,1,3-4H2,(H,11,18)/t5-,6-,7+,8-,9?/m1/s1
InChIKeyVLXMZRTYTSMQEQ-LOFWALOHSA-N
MW329.33 g/mol
LogP-4.58
Rot. Bonds9

About (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide

(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide (PubChem CID 88703987) has the molecular formula C10H19NO9S and a molecular weight of 329.33 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide
PubChem CID88703987
Molecular FormulaC10H19NO9S
Molecular Weight329.33 g/mol
Exact Mass329.08
IUPAC Name(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide
SMILESC=CCS(=O)(=O)NC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H19NO9S/c1-2-3-21(19,20)11-10(18)9(17)8(16)7(15)6(14)5(13)4-12/h2,5-9,12-17H,1,3-4H2,(H,11,18)/t5-,6-,7+,8-,9?/m1/s1
InChIKeyVLXMZRTYTSMQEQ-LOFWALOHSA-N
XLogP-4.58
TPSA184.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.33
LogP ≤ 5-4.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-prop-2-enylhexanamide
CID 22084455
(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
(5S,6S,7R,8R)-5,6,7,8,9-pentahydroxynon-1-en-4-one
CID 140898265
ethene;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174980104
CID 131846607
CID 131846607
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2S)-2-(2,3,4,5,6-pentahydroxyhexanoylamino)propanoic acid
CID 56969147
CID 170920240
CID 170920240

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide?
The IUPAC name of (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide (CID 88703987) is (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide.
What is the SMILES notation for (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide?
The canonical SMILES for (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide is C=CCS(=O)(=O)NC(=O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide?
The InChIKey is VLXMZRTYTSMQEQ-LOFWALOHSA-N. The full InChI is InChI=1S/C10H19NO9S/c1-2-3-21(19,20)11-10(18)9(17)8(16)7(15)6(14)5(13)4-12/h2,5-9,12-17H,1,3-4H2,(H,11,18)/t5-,6-,7+,8-,9?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide?
(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide has a molecular weight of 329.33 g/mol, XLogP of -4.58, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxy-N-prop-2-enylsulfonylheptanamide is sourced from PubChem (CID 88703987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).