[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate

C20H30O4 — CID 163194105

IUPAC[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@]12CC[C@@H]([C@H](C)CCC=C(C)C)C(=O)[C@H]1O2
InChIInChI=1S/C20H30O4/c1-6-14(4)19(22)23-12-20-11-10-16(17(21)18(20)24-20)15(5)9-7-8-13(2)3/h6,8,15-16,18H,7,9-12H2,1-5H3/b14-6-/t15-,16+,18-,20-/m1/s1
InChIKeyJPLWCRKPJJCGPH-QRXSQLFASA-N
MW334.46 g/mol
LogP3.99
Rot. Bonds7

About [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate

[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 163194105) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID163194105
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@]12CC[C@@H]([C@H](C)CCC=C(C)C)C(=O)[C@H]1O2
InChIInChI=1S/C20H30O4/c1-6-14(4)19(22)23-12-20-11-10-16(17(21)18(20)24-20)15(5)9-7-8-13(2)3/h6,8,15-16,18H,7,9-12H2,1-5H3/b14-6-/t15-,16+,18-,20-/m1/s1
InChIKeyJPLWCRKPJJCGPH-QRXSQLFASA-N
XLogP3.99
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

D-allo-4-Inosose, 5,6-anhydro-2-deoxy-5-C-methyl-2-[5-methyl-1-methylene-2-[[(2Z)-2-methyl-2-oxo-2-butenyl]oxy]-4-hexenyl]-, diacetate, (2xi)-
CID 10527460
methyl (5aS,6R,9S,9aS)-1-oxo-6-propan-2-ylspiro[3,5a,6,7,8,9a-hexahydro-2-benzoxepine-9,2'-oxirane]-4-carboxylate
CID 122179993
Altaicalarin C
CID 46186620
(1S,3S,4S,5R,6x,8x)-1,5-Diacetoxy-8-angeloyloxy-3,4-epoxy-7(14),10-bisaboladien-2-one
CID 131751586
(1R,3R,4R,5S,6S,8x)-1-Acetoxy-8-angeloyloxy-3,4-epoxy-5-hydroxy-7(14),10-bisaboladien-2-one
CID 131752774
Altaicalarin D
CID 46186621
[(1S,2S,3R,4S,6S)-4-acetyloxy-3-[(4E)-6-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,4-dien-2-yl]-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
CID 145963946
[2-[(1S,2R,3R,4S,6S)-4-acetyloxy-2-hydroxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 145966889
[(1S,2S,3R,4S,6S)-4-acetyloxy-6-methyl-3-[6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
CID 145967306
[2-[(1S,3S,4R,6S)-4-acetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 145977744
[(3S)-2-[(1S,2R,4S,6S)-2,4-diacetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162646406
[(1S,3S,6S)-1-methyl-4-[(3S)-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,5-dien-2-yl]-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl] (Z)-2-methylbut-2-enoate
CID 162647584

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate (CID 163194105) is [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@]12CC[C@@H]([C@H](C)CCC=C(C)C)C(=O)[C@H]1O2.
What is the InChIKey of [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is JPLWCRKPJJCGPH-QRXSQLFASA-N. The full InChI is InChI=1S/C20H30O4/c1-6-14(4)19(22)23-12-20-11-10-16(17(21)18(20)24-20)15(5)9-7-8-13(2)3/h6,8,15-16,18H,7,9-12H2,1-5H3/b14-6-/t15-,16+,18-,20-/m1/s1.
What are the key properties of [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate?
[(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6S)-4-[(2R)-6-methylhept-5-en-2-yl]-5-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163194105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).