ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol

C18H33F3O3 — CID 144775089

IUPACethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC.CC1CCC2CCCC([C@@H](C)C(O)OCC(F)(F)F)C2CO1
InChIInChI=1S/C16H27F3O3.C2H6/c1-10-6-7-12-4-3-5-13(14(12)8-21-10)11(2)15(20)22-9-16(17,18)19;1-2/h10-15,20H,3-9H2,1-2H3;1-2H3/t10?,11-,12?,13?,14?,15?;/m1./s1
InChIKeyHBEAFKHEUASXCD-NLESINQYSA-N
MW354.45 g/mol
LogP4.78
Rot. Bonds4

About ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol

ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 144775089) has the molecular formula C18H33F3O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Nameethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID144775089
Molecular FormulaC18H33F3O3
Molecular Weight354.45 g/mol
Exact Mass354.24
IUPAC Nameethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC.CC1CCC2CCCC([C@@H](C)C(O)OCC(F)(F)F)C2CO1
InChIInChI=1S/C16H27F3O3.C2H6/c1-10-6-7-12-4-3-5-13(14(12)8-21-10)11(2)15(20)22-9-16(17,18)19;1-2/h10-15,20H,3-9H2,1-2H3;1-2H3/t10?,11-,12?,13?,14?,15?;/m1./s1
InChIKeyHBEAFKHEUASXCD-NLESINQYSA-N
XLogP4.78
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol (CID 144775089) is ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol is CC.CC1CCC2CCCC([C@@H](C)C(O)OCC(F)(F)F)C2CO1.
What is the InChIKey of ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is HBEAFKHEUASXCD-NLESINQYSA-N. The full InChI is InChI=1S/C16H27F3O3.C2H6/c1-10-6-7-12-4-3-5-13(14(12)8-21-10)11(2)15(20)22-9-16(17,18)19;1-2/h10-15,20H,3-9H2,1-2H3;1-2H3/t10?,11-,12?,13?,14?,15?;/m1./s1.
What are the key properties of ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 354.45 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 144775089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).