1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one

C14H23ClO12 — CID 141169670

About 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one

1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one (PubChem CID 141169670) has the molecular formula C14H23ClO12 and a molecular weight of 418.78 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one
• PubChem CID: 141169670
• Molecular Formula: C14H23ClO12
• Molecular Weight: 418.78 g/mol
• Exact Mass: 418.09
• IUPAC Name: 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one
• SMILES: CC(=O)C(O)[C@H]1O[C@@](Cl)(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C14H23ClO12/c1-4(18)6(19)10-8(21)9(22)12(24)14(15,26-10)27-13(3-17)11(23)7(20)5(2-16)25-13/h5-12,16-17,19-24H,2-3H2,1H3/t5-,6?,7-,8+,9+,10-,11+,12-,13?,14-/m1/s1
• InChIKey: HEWPUTYROPLVDP-BTOJHGKUSA-N
• XLogP: -4.87
• TPSA: 206.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	418.78
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one?

The IUPAC name of 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one (CID 141169670) is 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one.

What is the SMILES notation for 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one?

The canonical SMILES for 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one is CC(=O)C(O)[C@H]1O[C@@](Cl)(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one?

The InChIKey is HEWPUTYROPLVDP-BTOJHGKUSA-N. The full InChI is InChI=1S/C14H23ClO12/c1-4(18)6(19)10-8(21)9(22)12(24)14(15,26-10)27-13(3-17)11(23)7(20)5(2-16)25-13/h5-12,16-17,19-24H,2-3H2,1H3/t5-,6?,7-,8+,9+,10-,11+,12-,13?,14-/m1/s1.

What are the key properties of 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one?

1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 418.78 g/mol, XLogP of -4.87, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,4S,5R,6R)-6-chloro-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 141169670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).