3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one

C30H49FO3 — CID 18633497

IUPAC3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C30H49FO3/c1-3-33-25-9-5-21(6-10-25)23-13-17-29(18-14-23)27(31)30(28(29)32)19-15-24(16-20-30)22-7-11-26(12-8-22)34-4-2/h21-27H,3-20H2,1-2H3
InChIKeyQHRDMJFHKXJQFY-UHFFFAOYSA-N
MW476.72 g/mol
LogP7.45
Rot. Bonds6

About 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one

3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633497) has the molecular formula C30H49FO3 and a molecular weight of 476.72 g/mol. Its IUPAC name is 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633497
Molecular FormulaC30H49FO3
Molecular Weight476.72 g/mol
Exact Mass476.37
IUPAC Name3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C30H49FO3/c1-3-33-25-9-5-21(6-10-25)23-13-17-29(18-14-23)27(31)30(28(29)32)19-15-24(16-20-30)22-7-11-26(12-8-22)34-4-2/h21-27H,3-20H2,1-2H3
InChIKeyQHRDMJFHKXJQFY-UHFFFAOYSA-N
XLogP7.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (CID 18633497) is 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is CCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is QHRDMJFHKXJQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49FO3/c1-3-33-25-9-5-21(6-10-25)23-13-17-29(18-14-23)27(31)30(28(29)32)19-15-24(16-20-30)22-7-11-26(12-8-22)34-4-2/h21-27H,3-20H2,1-2H3.
What are the key properties of 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 476.72 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-ethoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).