3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane

C25H40O2 — CID 139929534

IUPAC3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2(CC1)CCC(CC1CCC3OC3C1)(CC1CCC3OC3C1)CC2
InChIInChI=1S/C25H40O2/c1-2-8-24(9-3-1)10-12-25(13-11-24,16-18-4-6-20-22(14-18)26-20)17-19-5-7-21-23(15-19)27-21/h18-23H,1-17H2
InChIKeyUZOIWNOQDNMEQT-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.41
Rot. Bonds4

About 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane

3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 139929534) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID139929534
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CCC2(CC1)CCC(CC1CCC3OC3C1)(CC1CCC3OC3C1)CC2
InChIInChI=1S/C25H40O2/c1-2-8-24(9-3-1)10-12-25(13-11-24,16-18-4-6-20-22(14-18)26-20)17-19-5-7-21-23(15-19)27-21/h18-23H,1-17H2
InChIKeyUZOIWNOQDNMEQT-UHFFFAOYSA-N
XLogP6.41
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane
CID 175340624
cyclopentane;7-oxabicyclo[4.1.0]heptan-3-ylmethanol
CID 21219626
3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
CID 173093624
3,4-dimethyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 57084150
2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl thiohypoiodite
CID 163589828
5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 3319750
25-oxabicyclo[22.1.0]pentacosane
CID 156633217
(6R)-7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 122419523
(1S,4S,6R,10R)-5,11-dioxatricyclo[8.1.0.04,6]undecane
CID 7098824
7,15-dioxatricyclo[12.1.0.06,8]pentadecane
CID 88907444
spiro[2.7]decane
CID 12657449
CID 45052171
CID 45052171

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane (CID 139929534) is 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane is C1CCC2(CC1)CCC(CC1CCC3OC3C1)(CC1CCC3OC3C1)CC2.
What is the InChIKey of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is UZOIWNOQDNMEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-2-8-24(9-3-1)10-12-25(13-11-24,16-18-4-6-20-22(14-18)26-20)17-19-5-7-21-23(15-19)27-21/h18-23H,1-17H2.
What are the key properties of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 372.59 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 139929534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).