(4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one

C10H14O2 — CID 162415125

IUPAC(4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](C=C(C)C)[C@@H]1C
InChIInChI=1S/C10H14O2/c1-6(2)5-9-7(3)8(4)10(11)12-9/h5,7,9H,4H2,1-3H3/t7-,9+/m1/s1
InChIKeyNTLKIMGBDOILGT-APPZFPTMSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds1

About (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one

(4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 162415125) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID162415125
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](C=C(C)C)[C@@H]1C
InChIInChI=1S/C10H14O2/c1-6(2)5-9-7(3)8(4)10(11)12-9/h5,7,9H,4H2,1-3H3/t7-,9+/m1/s1
InChIKeyNTLKIMGBDOILGT-APPZFPTMSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Costunolide
CID 5281437
Aristolactone
CID 13821316
Tuberatolide A
CID 50993673
Cyclodeca(b)furan-2(3H)-one, 3a,4,5,8,9,11a-hexahydro-6,10-dimethyl-3-methylene-, (3aS-(3aR*,6E,10E,11aS*))-
CID 6436243
(6Z,10Z)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5367559
Anthecotulide
CID 11962174
6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 556919
Marmelolactone A
CID 101282726
Marmelolactone B
CID 101282733
[(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate
CID 137661512
(3aS,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5458201
(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 10040485

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one (CID 162415125) is (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one is C=C1C(=O)O[C@@H](C=C(C)C)[C@@H]1C.
What is the InChIKey of (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is NTLKIMGBDOILGT-APPZFPTMSA-N. The full InChI is InChI=1S/C10H14O2/c1-6(2)5-9-7(3)8(4)10(11)12-9/h5,7,9H,4H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one?
(4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 162415125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).