(1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol

C21H38F2O4 — CID 71248655

IUPAC(1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol
SMILESCCCCC(F)(F)C(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCC1OCCCO1
InChIInChI=1S/C21H38F2O4/c1-2-3-13-21(22,23)19(25)12-10-16-9-11-18(24)17(16)7-4-5-8-20-26-14-6-15-27-20/h16-20,24-25H,2-15H2,1H3/t16-,17-,18+,19?/m1/s1
InChIKeyNTDQZMMEPYJTSJ-KAKFPZCNSA-N
MW392.53 g/mol
LogP4.66
Rot. Bonds12

About (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol

(1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol (PubChem CID 71248655) has the molecular formula C21H38F2O4 and a molecular weight of 392.53 g/mol. Its IUPAC name is (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol
PubChem CID71248655
Molecular FormulaC21H38F2O4
Molecular Weight392.53 g/mol
Exact Mass392.27
IUPAC Name(1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol
SMILESCCCCC(F)(F)C(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCC1OCCCO1
InChIInChI=1S/C21H38F2O4/c1-2-3-13-21(22,23)19(25)12-10-16-9-11-18(24)17(16)7-4-5-8-20-26-14-6-15-27-20/h16-20,24-25H,2-15H2,1H3/t16-,17-,18+,19?/m1/s1
InChIKeyNTDQZMMEPYJTSJ-KAKFPZCNSA-N
XLogP4.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol?
The IUPAC name of (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol (CID 71248655) is (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol is CCCCC(F)(F)C(O)CC[C@H]1CC[C@H](O)[C@@H]1CCCCC1OCCCO1.
What is the InChIKey of (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol?
The InChIKey is NTDQZMMEPYJTSJ-KAKFPZCNSA-N. The full InChI is InChI=1S/C21H38F2O4/c1-2-3-13-21(22,23)19(25)12-10-16-9-11-18(24)17(16)7-4-5-8-20-26-14-6-15-27-20/h16-20,24-25H,2-15H2,1H3/t16-,17-,18+,19?/m1/s1.
What are the key properties of (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol?
(1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol has a molecular weight of 392.53 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-(4,4-difluoro-3-hydroxyoctyl)-2-[4-(1,3-dioxan-2-yl)butyl]cyclopentan-1-ol is sourced from PubChem (CID 71248655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).