14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane

C28H46Cl2O2 — CID 18633524

IUPAC14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C28H46Cl2O2/c1-31-24-7-3-20(4-8-24)22-11-15-26(16-12-22)19-27(28(26,29)30)17-13-23(14-18-27)21-5-9-25(32-2)10-6-21/h20-25H,3-19H2,1-2H3
InChIKeyZCJIJCLDFYKFCZ-UHFFFAOYSA-N
MW485.58 g/mol
LogP8.33
Rot. Bonds4

About 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane

14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633524) has the molecular formula C28H46Cl2O2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633524
Molecular FormulaC28H46Cl2O2
Molecular Weight485.58 g/mol
Exact Mass484.29
IUPAC Name14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OC)CC4)CC2)C3(Cl)Cl)CC1
InChIInChI=1S/C28H46Cl2O2/c1-31-24-7-3-20(4-8-24)22-11-15-26(16-12-22)19-27(28(26,29)30)17-13-23(14-18-27)21-5-9-25(32-2)10-6-21/h20-25H,3-19H2,1-2H3
InChIKeyZCJIJCLDFYKFCZ-UHFFFAOYSA-N
XLogP8.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633524) is 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane is COC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OC)CC4)CC2)C3(Cl)Cl)CC1.
What is the InChIKey of 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is ZCJIJCLDFYKFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46Cl2O2/c1-31-24-7-3-20(4-8-24)22-11-15-26(16-12-22)19-27(28(26,29)30)17-13-23(14-18-27)21-5-9-25(32-2)10-6-21/h20-25H,3-19H2,1-2H3.
What are the key properties of 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 485.58 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dichloro-3,11-bis(4-methoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).