(3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol

C25H46F2O5 — CID 162595539

IUPAC(3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol
SMILESCCCCC(F)(F)[C@H](O)CC[C@@H]1[C@H]2CCCCCCCOCO[C@H]2C[C@H]1OC(C)OCC
InChIInChI=1S/C25H46F2O5/c1-4-6-15-25(26,27)24(28)14-13-21-20-12-10-8-7-9-11-16-29-18-31-22(20)17-23(21)32-19(3)30-5-2/h19-24,28H,4-18H2,1-3H3/t19?,20-,21-,22+,23-,24-/m1/s1
InChIKeyPZRQAZDPJVTVIQ-PDYRQOBPSA-N
MW464.63 g/mol
LogP6.07
Rot. Bonds11

About (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol

(3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol (PubChem CID 162595539) has the molecular formula C25H46F2O5 and a molecular weight of 464.63 g/mol. Its IUPAC name is (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol
PubChem CID162595539
Molecular FormulaC25H46F2O5
Molecular Weight464.63 g/mol
Exact Mass464.33
IUPAC Name(3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol
SMILESCCCCC(F)(F)[C@H](O)CC[C@@H]1[C@H]2CCCCCCCOCO[C@H]2C[C@H]1OC(C)OCC
InChIInChI=1S/C25H46F2O5/c1-4-6-15-25(26,27)24(28)14-13-21-20-12-10-8-7-9-11-16-29-18-31-22(20)17-23(21)32-19(3)30-5-2/h19-24,28H,4-18H2,1-3H3/t19?,20-,21-,22+,23-,24-/m1/s1
InChIKeyPZRQAZDPJVTVIQ-PDYRQOBPSA-N
XLogP6.07
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol?
The IUPAC name of (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol (CID 162595539) is (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol.
What is the SMILES notation for (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol?
The canonical SMILES for (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol is CCCCC(F)(F)[C@H](O)CC[C@@H]1[C@H]2CCCCCCCOCO[C@H]2C[C@H]1OC(C)OCC.
What is the InChIKey of (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol?
The InChIKey is PZRQAZDPJVTVIQ-PDYRQOBPSA-N. The full InChI is InChI=1S/C25H46F2O5/c1-4-6-15-25(26,27)24(28)14-13-21-20-12-10-8-7-9-11-16-29-18-31-22(20)17-23(21)32-19(3)30-5-2/h19-24,28H,4-18H2,1-3H3/t19?,20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol?
(3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol has a molecular weight of 464.63 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,12R,13R,14R)-14-(1-ethoxyethoxy)-2,4-dioxabicyclo[10.3.0]pentadecan-13-yl]-4,4-difluorooctan-3-ol is sourced from PubChem (CID 162595539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).