3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane

C30H46O4 — CID 20677706

IUPAC3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC(CC1CCC2OC2C1)C(CC1CCC2OC2C1)CC1CCC2OC2C1
InChIInChI=1S/C30H46O4/c1-5-23-27(31-23)13-17(1)9-21(10-18-2-6-24-28(14-18)32-24)22(11-19-3-7-25-29(15-19)33-25)12-20-4-8-26-30(16-20)34-26/h17-30H,1-16H2
InChIKeyBKGSAHWRJCOSSU-UHFFFAOYSA-N
MW470.69 g/mol
LogP6.05
Rot. Bonds9

About 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane

3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 20677706) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID20677706
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC(CC1CCC2OC2C1)C(CC1CCC2OC2C1)CC1CCC2OC2C1
InChIInChI=1S/C30H46O4/c1-5-23-27(31-23)13-17(1)9-21(10-18-2-6-24-28(14-18)32-24)22(11-19-3-7-25-29(15-19)33-25)12-20-4-8-26-30(16-20)34-26/h17-30H,1-16H2
InChIKeyBKGSAHWRJCOSSU-UHFFFAOYSA-N
XLogP6.05
TPSA50.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane (CID 20677706) is 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1CC(CC1CCC2OC2C1)C(CC1CCC2OC2C1)CC1CCC2OC2C1.
What is the InChIKey of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BKGSAHWRJCOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-5-23-27(31-23)13-17(1)9-21(10-18-2-6-24-28(14-18)32-24)22(11-19-3-7-25-29(15-19)33-25)12-20-4-8-26-30(16-20)34-26/h17-30H,1-16H2.
What are the key properties of 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane?
3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 470.69 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-oxabicyclo[4.1.0]heptan-3-yl)-2,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)butyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20677706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).