[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C21H32O5 — CID 102061980

IUPAC[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCC[C@@]12O[C@]1(C)CC[C@H]2OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C21H32O5/c1-6-7-8-10-20-14(9-11-19(20,5)26-20)24-16(23)21-13-12-18(4,15(22)25-21)17(21,2)3/h14H,6-13H2,1-5H3/t14-,18-,19-,20+,21-/m1/s1
InChIKeyVMPWCHPKMMZZHB-DIDAFVSYSA-N
MW364.48 g/mol
LogP3.92
Rot. Bonds6

About [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 102061980) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID102061980
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCCC[C@@]12O[C@]1(C)CC[C@H]2OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C21H32O5/c1-6-7-8-10-20-14(9-11-19(20,5)26-20)24-16(23)21-13-12-18(4,15(22)25-21)17(21,2)3/h14H,6-13H2,1-5H3/t14-,18-,19-,20+,21-/m1/s1
InChIKeyVMPWCHPKMMZZHB-DIDAFVSYSA-N
XLogP3.92
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,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 [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 102061980) is [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCCCC[C@@]12O[C@]1(C)CC[C@H]2OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is VMPWCHPKMMZZHB-DIDAFVSYSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-7-8-10-20-14(9-11-19(20,5)26-20)24-16(23)21-13-12-18(4,15(22)25-21)17(21,2)3/h14H,6-13H2,1-5H3/t14-,18-,19-,20+,21-/m1/s1.
What are the key properties of [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 102061980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).