2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C20H30O4 — CID 162420350

IUPAC2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1CC[C@@](C)(CCOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1C
InChIInChI=1S/C20H30O4/c1-13-7-8-18(5,14(13)2)11-12-23-16(22)20-10-9-19(6,15(21)24-20)17(20,3)4/h14H,1,7-12H2,2-6H3/t14-,18-,19?,20?/m0/s1
InChIKeyXRLKCLCRQPKRSA-RSAJEKCLSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds4

About 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 162420350) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID162420350
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1CC[C@@](C)(CCOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1C
InChIInChI=1S/C20H30O4/c1-13-7-8-18(5,14(13)2)11-12-23-16(22)20-10-9-19(6,15(21)24-20)17(20,3)4/h14H,1,7-12H2,2-6H3/t14-,18-,19?,20?/m0/s1
InChIKeyXRLKCLCRQPKRSA-RSAJEKCLSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 162420350) is 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is C=C1CC[C@@](C)(CCOC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1C.
What is the InChIKey of 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is XRLKCLCRQPKRSA-RSAJEKCLSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-7-8-18(5,14(13)2)11-12-23-16(22)20-10-9-19(6,15(21)24-20)17(20,3)4/h14H,1,7-12H2,2-6H3/t14-,18-,19?,20?/m0/s1.
What are the key properties of 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-1,2-dimethyl-3-methylidenecyclopentyl]ethyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 162420350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).