(E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol

C13H22O2 — CID 58700099

IUPAC(E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol
SMILESCCC[C@H](O)C/C=C/[C@@H]1CC(C)=CCO1
InChIInChI=1S/C13H22O2/c1-3-5-12(14)6-4-7-13-10-11(2)8-9-15-13/h4,7-8,12-14H,3,5-6,9-10H2,1-2H3/b7-4+/t12-,13+/m0/s1
InChIKeyXNOKJHDRCOPOKY-KVOPJGFESA-N
MW210.32 g/mol
LogP2.83
Rot. Bonds5

About (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol

(E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol (PubChem CID 58700099) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol.

Molecular Properties

Compound Name(E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol
PubChem CID58700099
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol
SMILESCCC[C@H](O)C/C=C/[C@@H]1CC(C)=CCO1
InChIInChI=1S/C13H22O2/c1-3-5-12(14)6-4-7-13-10-11(2)8-9-15-13/h4,7-8,12-14H,3,5-6,9-10H2,1-2H3/b7-4+/t12-,13+/m0/s1
InChIKeyXNOKJHDRCOPOKY-KVOPJGFESA-N
XLogP2.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.83
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 (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol?
The IUPAC name of (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol (CID 58700099) is (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol.
What is the SMILES notation for (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol?
The canonical SMILES for (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol is CCC[C@H](O)C/C=C/[C@@H]1CC(C)=CCO1.
What is the InChIKey of (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol?
The InChIKey is XNOKJHDRCOPOKY-KVOPJGFESA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-12(14)6-4-7-13-10-11(2)8-9-15-13/h4,7-8,12-14H,3,5-6,9-10H2,1-2H3/b7-4+/t12-,13+/m0/s1.
What are the key properties of (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol?
(E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol has a molecular weight of 210.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]hept-1-en-4-ol is sourced from PubChem (CID 58700099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).