deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride

C37H67FO7 — CID 158049710

IUPACdeuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride
SMILESC.C=CC[C@H]1CC(C)(C)C[C@@H](C)[C@@H]1O.C=CC[C@H]1CC(C)(C)C[C@@H](O)[C@@H]1O.C=CC[C@H]1C[C@]2(C)C[C@@H](OC2=O)[C@@H]1OC(C)=O.F.[H][2H]
InChIInChI=1S/C13H18O4.C12H22O.C11H20O2.CH4.FH.H2/c1-4-5-9-6-13(3)7-10(17-12(13)15)11(9)16-8(2)14;1-5-6-10-8-12(3,4)7-9(2)11(10)13;1-4-5-8-6-11(2,3)7-9(12)10(8)13;;;/h4,9-11H,1,5-7H2,2-3H3;5,9-11,13H,1,6-8H2,2-4H3;4,8-10,12-13H,1,5-7H2,2-3H3;1H4;2*1H/t9-,10+,11+,13+;9-,10+,11+;8-,9+,10+;;;/m010.../s1/i;;;;;1+1
InChIKeyFJIHGTMEXKVYPC-ZGANPPJHSA-N
MW643.94 g/mol
LogP7.59
Rot. Bonds7

About deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride

deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride (PubChem CID 158049710) has the molecular formula C37H67FO7 and a molecular weight of 643.94 g/mol. Its IUPAC name is deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride.

Molecular Properties

Compound Namedeuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride
PubChem CID158049710
Molecular FormulaC37H67FO7
Molecular Weight643.94 g/mol
Exact Mass643.49
IUPAC Namedeuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride
SMILESC.C=CC[C@H]1CC(C)(C)C[C@@H](C)[C@@H]1O.C=CC[C@H]1CC(C)(C)C[C@@H](O)[C@@H]1O.C=CC[C@H]1C[C@]2(C)C[C@@H](OC2=O)[C@@H]1OC(C)=O.F.[H][2H]
InChIInChI=1S/C13H18O4.C12H22O.C11H20O2.CH4.FH.H2/c1-4-5-9-6-13(3)7-10(17-12(13)15)11(9)16-8(2)14;1-5-6-10-8-12(3,4)7-9(2)11(10)13;1-4-5-8-6-11(2,3)7-9(12)10(8)13;;;/h4,9-11H,1,5-7H2,2-3H3;5,9-11,13H,1,6-8H2,2-4H3;4,8-10,12-13H,1,5-7H2,2-3H3;1H4;2*1H/t9-,10+,11+,13+;9-,10+,11+;8-,9+,10+;;;/m010.../s1/i;;;;;1+1
InChIKeyFJIHGTMEXKVYPC-ZGANPPJHSA-N
XLogP7.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.94
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride with MolForge

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Related Compounds

[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate
CID 59076462
(1S,3S,4R,5R)-1-hydroxy-4-phenylmethoxy-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-7-one
CID 101209179
[(2R,4R)-6-acetyloxy-3,3-dimethyl-2-prop-2-enyloxan-4-yl] acetate
CID 102157151
[(2R,3R,4S,5S)-2-ethyl-4-hydroxy-5-prop-2-enyloxolan-3-yl] acetate
CID 101070907
[(1S,3R,4S,5R)-1,4-diacetyloxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] acetate
CID 50898139
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674
[(3aR,4aS,6S,7S,8R,8aR,9aR)-8-acetyloxy-6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] 3-methylbutanoate
CID 163023106
(1S,3R,4R,5R)-1,3,4-trihydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 10125106
[(1R)-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] acetate
CID 139646465
[(2R,3aS,5R,5aR,9aR)-3a-acetyloxy-5-prop-2-enyl-3,4,5,5a,6,9-hexahydro-2H-indeno[7a,1-b]furan-2-yl] acetate
CID 163426463
[(10Z)-8,9,13-triacetyloxy-2-hydroxy-3,6,6,10,14-pentamethyl-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate
CID 21159768
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride?
The IUPAC name of deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride (CID 158049710) is deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride.
What is the SMILES notation for deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride?
The canonical SMILES for deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride is C.C=CC[C@H]1CC(C)(C)C[C@@H](C)[C@@H]1O.C=CC[C@H]1CC(C)(C)C[C@@H](O)[C@@H]1O.C=CC[C@H]1C[C@]2(C)C[C@@H](OC2=O)[C@@H]1OC(C)=O.F.[H][2H].
What is the InChIKey of deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride?
The InChIKey is FJIHGTMEXKVYPC-ZGANPPJHSA-N. The full InChI is InChI=1S/C13H18O4.C12H22O.C11H20O2.CH4.FH.H2/c1-4-5-9-6-13(3)7-10(17-12(13)15)11(9)16-8(2)14;1-5-6-10-8-12(3,4)7-9(2)11(10)13;1-4-5-8-6-11(2,3)7-9(12)10(8)13;;;/h4,9-11H,1,5-7H2,2-3H3;5,9-11,13H,1,6-8H2,2-4H3;4,8-10,12-13H,1,5-7H2,2-3H3;1H4;2*1H/t9-,10+,11+,13+;9-,10+,11+;8-,9+,10+;;;/m010.../s1/i;;;;;1+1.
What are the key properties of deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride?
deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride has a molecular weight of 643.94 g/mol, XLogP of 7.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for deuterium monohydride;(1R,2R,3S)-5,5-dimethyl-3-prop-2-enylcyclohexane-1,2-diol;methane;[(1R,3S,4R,5R)-1-methyl-7-oxo-3-prop-2-enyl-6-oxabicyclo[3.2.1]octan-4-yl] acetate;(1S,2R,6S)-2,4,4-trimethyl-6-prop-2-enylcyclohexan-1-ol;hydrofluoride is sourced from PubChem (CID 158049710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).