(1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol

C13H22O4 — CID 146682830

IUPAC(1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol
SMILESCCC=CC=C(CO)[C@@H](O)[C@@H]1CC[C@H](CO)O1
InChIInChI=1S/C13H22O4/c1-2-3-4-5-10(8-14)13(16)12-7-6-11(9-15)17-12/h3-5,11-16H,2,6-9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyKFBPVJSAIYMEDN-FRRDWIJNSA-N
MW242.31 g/mol
LogP0.77
Rot. Bonds6

About (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol

(1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol (PubChem CID 146682830) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol.

Molecular Properties

Compound Name(1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol
PubChem CID146682830
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol
SMILESCCC=CC=C(CO)[C@@H](O)[C@@H]1CC[C@H](CO)O1
InChIInChI=1S/C13H22O4/c1-2-3-4-5-10(8-14)13(16)12-7-6-11(9-15)17-12/h3-5,11-16H,2,6-9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyKFBPVJSAIYMEDN-FRRDWIJNSA-N
XLogP0.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol?
The IUPAC name of (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol (CID 146682830) is (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol.
What is the SMILES notation for (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol?
The canonical SMILES for (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol is CCC=CC=C(CO)[C@@H](O)[C@@H]1CC[C@H](CO)O1.
What is the InChIKey of (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol?
The InChIKey is KFBPVJSAIYMEDN-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H22O4/c1-2-3-4-5-10(8-14)13(16)12-7-6-11(9-15)17-12/h3-5,11-16H,2,6-9H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol?
(1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol has a molecular weight of 242.31 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-pent-2-enylidenepropane-1,3-diol is sourced from PubChem (CID 146682830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).