(3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol

C16H27F3O4 — CID 129215127

IUPAC(3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESC[C@@H](C(O)OCC(F)(F)F)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C16H27F3O4/c1-10(14(20)22-9-16(17,18)19)12-5-3-4-11-6-7-15(2,21)23-8-13(11)12/h10-14,20-21H,3-9H2,1-2H3/t10-,11?,12?,13?,14?,15+/m1/s1
InChIKeyQBPVQZWGGAJYTG-VCLVPYAKSA-N
MW340.38 g/mol
LogP3.07
Rot. Bonds4

About (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol

(3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (PubChem CID 129215127) has the molecular formula C16H27F3O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol.

Molecular Properties

Compound Name(3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
PubChem CID129215127
Molecular FormulaC16H27F3O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name(3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
SMILESC[C@@H](C(O)OCC(F)(F)F)C1CCCC2CC[C@@](C)(O)OCC21
InChIInChI=1S/C16H27F3O4/c1-10(14(20)22-9-16(17,18)19)12-5-3-4-11-6-7-15(2,21)23-8-13(11)12/h10-14,20-21H,3-9H2,1-2H3/t10-,11?,12?,13?,14?,15+/m1/s1
InChIKeyQBPVQZWGGAJYTG-VCLVPYAKSA-N
XLogP3.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The IUPAC name of (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol (CID 129215127) is (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol.
What is the SMILES notation for (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The canonical SMILES for (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is C[C@@H](C(O)OCC(F)(F)F)C1CCCC2CC[C@@](C)(O)OCC21.
What is the InChIKey of (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
The InChIKey is QBPVQZWGGAJYTG-VCLVPYAKSA-N. The full InChI is InChI=1S/C16H27F3O4/c1-10(14(20)22-9-16(17,18)19)12-5-3-4-11-6-7-15(2,21)23-8-13(11)12/h10-14,20-21H,3-9H2,1-2H3/t10-,11?,12?,13?,14?,15+/m1/s1.
What are the key properties of (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol?
(3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol has a molecular weight of 340.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol is sourced from PubChem (CID 129215127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).