trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate

C14H18O5 — CID 102330992

IUPACtrans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC2OC(=O)[C@@H]3[C@H]2C3(C)C)[C@@H]1C=O
InChIInChI=1S/C14H18O5/c1-13(2)6(5-15)7(13)10(16)18-12-9-8(11(17)19-12)14(9,3)4/h5-9,12H,1-4H3/t6-,7-,8-,9+,12?/m0/s1
InChIKeyZYHIPLGCDJWWMJ-OAKKIVDTSA-N
MW266.29 g/mol
LogP1.16
Rot. Bonds3

About trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate

trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 102330992) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID102330992
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Nametrans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)[C@H](C(=O)OC2OC(=O)[C@@H]3[C@H]2C3(C)C)[C@@H]1C=O
InChIInChI=1S/C14H18O5/c1-13(2)6(5-15)7(13)10(16)18-12-9-8(11(17)19-12)14(9,3)4/h5-9,12H,1-4H3/t6-,7-,8-,9+,12?/m0/s1
InChIKeyZYHIPLGCDJWWMJ-OAKKIVDTSA-N
XLogP1.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

6,6-dimethyl-4-propan-2-yloxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 14326045
trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 13272137
3-methoxypropyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 87095939
trans-[(3S,5R)-5-methyl-2-oxooxolan-3-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 124867036
2,2,2-trichloroethyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 87119669
butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073793
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 19351655
(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699972
(1R,4R,5S)-6,6-dimethyl-4-[(4S)-6-methylhept-2-yn-4-yl]oxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 11010384
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133

Frequently Asked Questions

What is the IUPAC name of trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate (CID 102330992) is trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)[C@H](C(=O)OC2OC(=O)[C@@H]3[C@H]2C3(C)C)[C@@H]1C=O.
What is the InChIKey of trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZYHIPLGCDJWWMJ-OAKKIVDTSA-N. The full InChI is InChI=1S/C14H18O5/c1-13(2)6(5-15)7(13)10(16)18-12-9-8(11(17)19-12)14(9,3)4/h5-9,12H,1-4H3/t6-,7-,8-,9+,12?/m0/s1.
What are the key properties of trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S,5R)-6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl] (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 102330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).