[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C20H28O4 — CID 101018262

IUPAC[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C=C[C@H]([C@@H](C)COC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C20H28O4/c1-13-6-8-15(9-7-13)14(2)12-23-17(22)20-11-10-19(5,16(21)24-20)18(20,3)4/h6,8,14-15H,1,7,9-12H2,2-5H3/t14-,15-,19+,20-/m0/s1
InChIKeyGBYMIDMNWOBDEP-QPAVJXABSA-N
MW332.44 g/mol
LogP3.81
Rot. Bonds4

About [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 101018262) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID101018262
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C=C[C@H]([C@@H](C)COC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C20H28O4/c1-13-6-8-15(9-7-13)14(2)12-23-17(22)20-11-10-19(5,16(21)24-20)18(20,3)4/h6,8,14-15H,1,7,9-12H2,2-5H3/t14-,15-,19+,20-/m0/s1
InChIKeyGBYMIDMNWOBDEP-QPAVJXABSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 101018262) is [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is C=C1C=C[C@H]([C@@H](C)COC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)CC1.
What is the InChIKey of [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is GBYMIDMNWOBDEP-QPAVJXABSA-N. The full InChI is InChI=1S/C20H28O4/c1-13-6-8-15(9-7-13)14(2)12-23-17(22)20-11-10-19(5,16(21)24-20)18(20,3)4/h6,8,14-15H,1,7,9-12H2,2-5H3/t14-,15-,19+,20-/m0/s1.
What are the key properties of [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R)-4-methylidenecyclohex-2-en-1-yl]propyl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 101018262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).