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

C46H81FO3 — CID 18633487

IUPAC3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C46H81FO3/c1-3-5-7-9-11-13-15-17-35-49-41-23-19-37(20-24-41)39-27-31-45(32-28-39)43(47)46(44(45)48)33-29-40(30-34-46)38-21-25-42(26-22-38)50-36-18-16-14-12-10-8-6-4-2/h37-43H,3-36H2,1-2H3
InChIKeySTBQRDQELXKVJO-UHFFFAOYSA-N
MW701.15 g/mol
LogP13.69
Rot. Bonds22

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

3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (PubChem CID 18633487) has the molecular formula C46H81FO3 and a molecular weight of 701.15 g/mol. Its IUPAC name is 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.

Molecular Properties

Compound Name3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
PubChem CID18633487
Molecular FormulaC46H81FO3
Molecular Weight701.15 g/mol
Exact Mass700.62
IUPAC Name3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one
SMILESCCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3F)CC1
InChIInChI=1S/C46H81FO3/c1-3-5-7-9-11-13-15-17-35-49-41-23-19-37(20-24-41)39-27-31-45(32-28-39)43(47)46(44(45)48)33-29-40(30-34-46)38-21-25-42(26-22-38)50-36-18-16-14-12-10-8-6-4-2/h37-43H,3-36H2,1-2H3
InChIKeySTBQRDQELXKVJO-UHFFFAOYSA-N
XLogP13.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.15
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The IUPAC name of 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one (CID 18633487) is 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one.
What is the SMILES notation for 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The canonical SMILES for 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is CCCCCCCCCCOC1CCC(C2CCC3(CC2)C(=O)C2(CCC(C4CCC(OCCCCCCCCCC)CC4)CC2)C3F)CC1.
What is the InChIKey of 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
The InChIKey is STBQRDQELXKVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81FO3/c1-3-5-7-9-11-13-15-17-35-49-41-23-19-37(20-24-41)39-27-31-45(32-28-39)43(47)46(44(45)48)33-29-40(30-34-46)38-21-25-42(26-22-38)50-36-18-16-14-12-10-8-6-4-2/h37-43H,3-36H2,1-2H3.
What are the key properties of 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one?
3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one has a molecular weight of 701.15 g/mol, XLogP of 13.69, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-decoxycyclohexyl)-7-fluorodispiro[5.1.58.16]tetradecan-14-one is sourced from PubChem (CID 18633487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).