(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol

C11H19IO5 — CID 46913996

IUPAC(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol
SMILESCO[C@@H](CO)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/I
InChIInChI=1S/C11H19IO5/c1-11(2)16-7(4-5-12)10(17-11)9(14)8(6-13)15-3/h4-5,7-10,13-14H,6H2,1-3H3/b5-4+/t7-,8+,9+,10+/m1/s1
InChIKeyBHGHDYYCHBAMAM-HOBMAISUSA-N
MW358.17 g/mol
LogP0.82
Rot. Bonds5

About (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol

(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol (PubChem CID 46913996) has the molecular formula C11H19IO5 and a molecular weight of 358.17 g/mol. Its IUPAC name is (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol
PubChem CID46913996
Molecular FormulaC11H19IO5
Molecular Weight358.17 g/mol
Exact Mass358.03
IUPAC Name(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol
SMILESCO[C@@H](CO)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/I
InChIInChI=1S/C11H19IO5/c1-11(2)16-7(4-5-12)10(17-11)9(14)8(6-13)15-3/h4-5,7-10,13-14H,6H2,1-3H3/b5-4+/t7-,8+,9+,10+/m1/s1
InChIKeyBHGHDYYCHBAMAM-HOBMAISUSA-N
XLogP0.82
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol?
The IUPAC name of (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol (CID 46913996) is (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol.
What is the SMILES notation for (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol?
The canonical SMILES for (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol is CO[C@@H](CO)[C@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C/I.
What is the InChIKey of (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol?
The InChIKey is BHGHDYYCHBAMAM-HOBMAISUSA-N. The full InChI is InChI=1S/C11H19IO5/c1-11(2)16-7(4-5-12)10(17-11)9(14)8(6-13)15-3/h4-5,7-10,13-14H,6H2,1-3H3/b5-4+/t7-,8+,9+,10+/m1/s1.
What are the key properties of (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol?
(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol has a molecular weight of 358.17 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol is sourced from PubChem (CID 46913996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).