(2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol

C18H26O3 — CID 67674176

IUPAC(2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol
SMILESC=C[C@@]1(c2ccc(CCC)cc2)OC[C@H](C)[C@H](OC)[C@H]1O
InChIInChI=1S/C18H26O3/c1-5-7-14-8-10-15(11-9-14)18(6-2)17(19)16(20-4)13(3)12-21-18/h6,8-11,13,16-17,19H,2,5,7,12H2,1,3-4H3/t13-,16-,17+,18-/m0/s1
InChIKeyKKBGQKYCBYKPBS-RUGDWHBFSA-N
MW290.40 g/mol
LogP3.06
Rot. Bonds5

About (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol

(2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol (PubChem CID 67674176) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol
PubChem CID67674176
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol
SMILESC=C[C@@]1(c2ccc(CCC)cc2)OC[C@H](C)[C@H](OC)[C@H]1O
InChIInChI=1S/C18H26O3/c1-5-7-14-8-10-15(11-9-14)18(6-2)17(19)16(20-4)13(3)12-21-18/h6,8-11,13,16-17,19H,2,5,7,12H2,1,3-4H3/t13-,16-,17+,18-/m0/s1
InChIKeyKKBGQKYCBYKPBS-RUGDWHBFSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
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,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol (CID 67674176) is (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol is C=C[C@@]1(c2ccc(CCC)cc2)OC[C@H](C)[C@H](OC)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol?
The InChIKey is KKBGQKYCBYKPBS-RUGDWHBFSA-N. The full InChI is InChI=1S/C18H26O3/c1-5-7-14-8-10-15(11-9-14)18(6-2)17(19)16(20-4)13(3)12-21-18/h6,8-11,13,16-17,19H,2,5,7,12H2,1,3-4H3/t13-,16-,17+,18-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol?
(2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol has a molecular weight of 290.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-ethenyl-4-methoxy-5-methyl-2-(4-propylphenyl)oxan-3-ol is sourced from PubChem (CID 67674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).