(3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol

C13H16O2 — CID 12996147

IUPAC(3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol
SMILESC=CC[C@H]1[C@H](O)CO[C@H]1c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-6-11-12(14)9-15-13(11)10-7-4-3-5-8-10/h2-5,7-8,11-14H,1,6,9H2/t11-,12+,13-/m0/s1
InChIKeyRGUGOJLATFSMSG-XQQFMLRXSA-N
MW204.27 g/mol
LogP2.31
Rot. Bonds3

About (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol

(3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol (PubChem CID 12996147) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol
PubChem CID12996147
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol
SMILESC=CC[C@H]1[C@H](O)CO[C@H]1c1ccccc1
InChIInChI=1S/C13H16O2/c1-2-6-11-12(14)9-15-13(11)10-7-4-3-5-8-10/h2-5,7-8,11-14H,1,6,9H2/t11-,12+,13-/m0/s1
InChIKeyRGUGOJLATFSMSG-XQQFMLRXSA-N
XLogP2.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol?
The IUPAC name of (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol (CID 12996147) is (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol?
The canonical SMILES for (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol is C=CC[C@H]1[C@H](O)CO[C@H]1c1ccccc1.
What is the InChIKey of (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol?
The InChIKey is RGUGOJLATFSMSG-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-6-11-12(14)9-15-13(11)10-7-4-3-5-8-10/h2-5,7-8,11-14H,1,6,9H2/t11-,12+,13-/m0/s1.
What are the key properties of (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol?
(3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol has a molecular weight of 204.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-phenyl-4-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 12996147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).