(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol

C8H16O3 — CID 11816010

IUPAC(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol
SMILESC=C(C)[C@@H](CO)[C@@H](O)[C@H](C)O
InChIInChI=1S/C8H16O3/c1-5(2)7(4-9)8(11)6(3)10/h6-11H,1,4H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyBQCLXLJQFGUVOX-RNJXMRFFSA-N
MW160.21 g/mol
LogP-0.09
Rot. Bonds4

About (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol

(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol (PubChem CID 11816010) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol
PubChem CID11816010
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol
SMILESC=C(C)[C@@H](CO)[C@@H](O)[C@H](C)O
InChIInChI=1S/C8H16O3/c1-5(2)7(4-9)8(11)6(3)10/h6-11H,1,4H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyBQCLXLJQFGUVOX-RNJXMRFFSA-N
XLogP-0.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol?
The IUPAC name of (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol (CID 11816010) is (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol.
What is the SMILES notation for (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol?
The canonical SMILES for (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol is C=C(C)[C@@H](CO)[C@@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol?
The InChIKey is BQCLXLJQFGUVOX-RNJXMRFFSA-N. The full InChI is InChI=1S/C8H16O3/c1-5(2)7(4-9)8(11)6(3)10/h6-11H,1,4H2,2-3H3/t6-,7+,8-/m0/s1.
What are the key properties of (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol?
(2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol has a molecular weight of 160.21 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-prop-1-en-2-ylpentane-1,3,4-triol is sourced from PubChem (CID 11816010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).