(3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane

C13H20O — CID 23522985

IUPAC(3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane
SMILESC1=C([C@@H]2CCCC[C@]23CO3)CCCC1
InChIInChI=1S/C13H20O/c1-2-6-11(7-3-1)12-8-4-5-9-13(12)10-14-13/h6,12H,1-5,7-10H2/t12-,13-/m0/s1
InChIKeyVBIZKBGJFYFQFS-STQMWFEESA-N
MW192.30 g/mol
LogP3.45
Rot. Bonds1

About (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane

(3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane (PubChem CID 23522985) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane
PubChem CID23522985
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane
SMILESC1=C([C@@H]2CCCC[C@]23CO3)CCCC1
InChIInChI=1S/C13H20O/c1-2-6-11(7-3-1)12-8-4-5-9-13(12)10-14-13/h6,12H,1-5,7-10H2/t12-,13-/m0/s1
InChIKeyVBIZKBGJFYFQFS-STQMWFEESA-N
XLogP3.45
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(S-(R*,S*))-2-Methyl-2-(4-methylcyclohex-3-enyl)oxirane
CID 119634
Npc270619
CID 91753574
Oxirane, 2-methyl-2-[(1S)-4-methyl-3-cyclohexen-1-yl]-, (2S)-
CID 10606947
alpha-Bisabolene oxide
CID 6429142
7DF7Bvj3PN
CID 14486238
4-But-3-enyl-1-oxaspiro[2.5]octane
CID 11480652
(3S,4S)-4-(2-methylprop-2-enyl)-1-oxaspiro[2.5]octane
CID 15011476
(3R,4S)-4-(2-methylprop-2-enyl)-1-oxaspiro[2.5]octane
CID 15011477
(3R,4S)-4-prop-2-enyl-1-oxaspiro[2.5]octane
CID 15937102
(4S)-4-but-3-enyl-1-oxaspiro[2.5]octane
CID 139248669
(2S)-2-Methyl-2-[(1R)-4-methyl-3-cyclohexen-1-yl]oxirane
CID 11040892
trans-2-alpha-Bisabolene epoxide
CID 91749653

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane (CID 23522985) is (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane is C1=C([C@@H]2CCCC[C@]23CO3)CCCC1.
What is the InChIKey of (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane?
The InChIKey is VBIZKBGJFYFQFS-STQMWFEESA-N. The full InChI is InChI=1S/C13H20O/c1-2-6-11(7-3-1)12-8-4-5-9-13(12)10-14-13/h6,12H,1-5,7-10H2/t12-,13-/m0/s1.
What are the key properties of (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane?
(3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane has a molecular weight of 192.30 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(cyclohexen-1-yl)-1-oxaspiro[2.5]octane is sourced from PubChem (CID 23522985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).