(2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol

C19H27F3O2 — CID 173486772

IUPAC(2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol
SMILESC/C=C1/CC2CC1C1C3CC(C(C)C3CO[C@](C)(O)C(F)(F)F)C21
InChIInChI=1S/C19H27F3O2/c1-4-10-5-11-6-13(10)17-14-7-12(16(11)17)9(2)15(14)8-24-18(3,23)19(20,21)22/h4,9,11-17,23H,5-8H2,1-3H3/b10-4-/t9?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1
InChIKeyOSSRFHQKDZDZCA-IFTDWWGCSA-N
MW344.42 g/mol
LogP4.39
Rot. Bonds3

About (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol

(2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 173486772) has the molecular formula C19H27F3O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol
PubChem CID173486772
Molecular FormulaC19H27F3O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol
SMILESC/C=C1/CC2CC1C1C3CC(C(C)C3CO[C@](C)(O)C(F)(F)F)C21
InChIInChI=1S/C19H27F3O2/c1-4-10-5-11-6-13(10)17-14-7-12(16(11)17)9(2)15(14)8-24-18(3,23)19(20,21)22/h4,9,11-17,23H,5-8H2,1-3H3/b10-4-/t9?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1
InChIKeyOSSRFHQKDZDZCA-IFTDWWGCSA-N
XLogP4.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

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CID 139797204
4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane
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4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-8,9-dimethyltricyclo[5.2.1.02,6]decan-3-ol
CID 58621738
4-[1-(ethoxymethoxy)-1,2,2,2-tetrafluoroethyl]-7,8-dimethyltricyclo[4.2.1.02,5]nonan-3-ol
CID 58621753
4-[2-(ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-fluoro-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743955
2-ethylidenebicyclo[2.2.0]hexane
CID 123670014
4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743946
tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 161403149
3-[5,6-di(ethylidene)-2-bicyclo[2.2.1]heptanyl]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 88872600
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropropan-2-ol;yttrium
CID 59042277
(1R,2R,4R,6S,8R,9R,11E)-11-ethylidene-4-methyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
CID 175735832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol (CID 173486772) is (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol is C/C=C1/CC2CC1C1C3CC(C(C)C3CO[C@](C)(O)C(F)(F)F)C21.
What is the InChIKey of (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol?
The InChIKey is OSSRFHQKDZDZCA-IFTDWWGCSA-N. The full InChI is InChI=1S/C19H27F3O2/c1-4-10-5-11-6-13(10)17-14-7-12(16(11)17)9(2)15(14)8-24-18(3,23)19(20,21)22/h4,9,11-17,23H,5-8H2,1-3H3/b10-4-/t9?,11?,12?,13?,14?,15?,16?,17?,18-/m0/s1.
What are the key properties of (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 344.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(10Z)-10-ethylidene-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 173486772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).