(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane

C12H22O2 — CID 174589091

IUPAC(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCOC1(C)CC[C@H]2O[C@H]2C1
InChIInChI=1S/C12H22O2/c1-3-4-5-8-13-12(2)7-6-10-11(9-12)14-10/h10-11H,3-9H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyPPRBGEYIPHXSMM-UBNQGINQSA-N
MW198.31 g/mol
LogP2.90
Rot. Bonds5

About (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane

(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane (PubChem CID 174589091) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane
PubChem CID174589091
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCOC1(C)CC[C@H]2O[C@H]2C1
InChIInChI=1S/C12H22O2/c1-3-4-5-8-13-12(2)7-6-10-11(9-12)14-10/h10-11H,3-9H2,1-2H3/t10-,11+,12?/m1/s1
InChIKeyPPRBGEYIPHXSMM-UBNQGINQSA-N
XLogP2.90
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane (CID 174589091) is (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane is CCCCCOC1(C)CC[C@H]2O[C@H]2C1.
What is the InChIKey of (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PPRBGEYIPHXSMM-UBNQGINQSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-8-13-12(2)7-6-10-11(9-12)14-10/h10-11H,3-9H2,1-2H3/t10-,11+,12?/m1/s1.
What are the key properties of (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane?
(1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane has a molecular weight of 198.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methyl-3-pentoxy-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 174589091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).