(2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane

C13H22O2 — CID 738463

IUPAC(2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane
SMILESCC1=CC[C@H](CO[C@H]2CCCCO2)CC1
InChIInChI=1S/C13H22O2/c1-11-5-7-12(8-6-11)10-15-13-4-2-3-9-14-13/h5,12-13H,2-4,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyLFAQVYJUSFJZDU-STQMWFEESA-N
MW210.32 g/mol
LogP3.28
Rot. Bonds3

About (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane

(2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane (PubChem CID 738463) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane.

Molecular Properties

Compound Name(2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane
PubChem CID738463
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane
SMILESCC1=CC[C@H](CO[C@H]2CCCCO2)CC1
InChIInChI=1S/C13H22O2/c1-11-5-7-12(8-6-11)10-15-13-4-2-3-9-14-13/h5,12-13H,2-4,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyLFAQVYJUSFJZDU-STQMWFEESA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
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 (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane?
The IUPAC name of (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane (CID 738463) is (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane.
What is the SMILES notation for (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane?
The canonical SMILES for (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane is CC1=CC[C@H](CO[C@H]2CCCCO2)CC1.
What is the InChIKey of (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane?
The InChIKey is LFAQVYJUSFJZDU-STQMWFEESA-N. The full InChI is InChI=1S/C13H22O2/c1-11-5-7-12(8-6-11)10-15-13-4-2-3-9-14-13/h5,12-13H,2-4,6-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane?
(2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane has a molecular weight of 210.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-4-methylcyclohex-3-en-1-yl]methoxy]oxane is sourced from PubChem (CID 738463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).