[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H24O5 — CID 139248137

IUPAC[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1CC[C@@H]3CCC(=O)[C@@H]31)OC2=O
InChIInChI=1S/C18H24O5/c1-16(2)17(3)8-9-18(16,23-14(17)20)15(21)22-12-7-5-10-4-6-11(19)13(10)12/h10,12-13H,4-9H2,1-3H3/t10-,12+,13+,17-,18+/m0/s1
InChIKeyAVDRAKUHBQLADM-IAAQCEKXSA-N
MW320.39 g/mol
LogP2.41
Rot. Bonds2

About [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 139248137) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID139248137
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1CC[C@@H]3CCC(=O)[C@@H]31)OC2=O
InChIInChI=1S/C18H24O5/c1-16(2)17(3)8-9-18(16,23-14(17)20)15(21)22-12-7-5-10-4-6-11(19)13(10)12/h10,12-13H,4-9H2,1-3H3/t10-,12+,13+,17-,18+/m0/s1
InChIKeyAVDRAKUHBQLADM-IAAQCEKXSA-N
XLogP2.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluoroester
CID 139104530
7,7-Dimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, 1-ethoxycarbonylmethyl-2,2,2-trifluoromethyl-ethyl ester
CID 573048
[3-(2-Bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 58766569
[(1R,2R,4S)-4-ethoxycarbonyl-2,3,3-trimethylcyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10523831
[(5S,11S)-trispiro[3.0.0.46.25.24]tetradecan-11-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 23727848
[(1S,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 100995835
[(3S)-1-methoxy-1,5-dioxohexan-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 101171172
[(3'aR,3'bR,4S,4'R,6'aS,7'aS)-2,2,3'a,5',5'-pentamethyl-2'-oxospiro[1,3-dioxolane-4,3'-3b,4,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-yl] acetate
CID 102046095
[(2S)-1-[(1S,2S)-2-ethylcyclopropyl]propan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 139090808
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 2-ethoxycarbonyl-3-oxo-4,7,7-trimethylbutyl ester
CID 558145
4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid, 1-methyl-heptyl ester
CID 573038
2,3-Dimethylbutyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 573049

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 139248137) is [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@@H]1CC[C@@H]3CCC(=O)[C@@H]31)OC2=O.
What is the InChIKey of [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is AVDRAKUHBQLADM-IAAQCEKXSA-N. The full InChI is InChI=1S/C18H24O5/c1-16(2)17(3)8-9-18(16,23-14(17)20)15(21)22-12-7-5-10-4-6-11(19)13(10)12/h10,12-13H,4-9H2,1-3H3/t10-,12+,13+,17-,18+/m0/s1.
What are the key properties of [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,6aS)-6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 139248137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).