3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate

C25H36O3 — CID 90211081

IUPAC3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
SMILESC=C1C[C@H](CCCOC(=O)c2ccccc2)OC1CCC(C)C[C@@H](C)C(=C)C
InChIInChI=1S/C25H36O3/c1-18(2)20(4)16-19(3)13-14-24-21(5)17-23(28-24)12-9-15-27-25(26)22-10-7-6-8-11-22/h6-8,10-11,19-20,23-24H,1,5,9,12-17H2,2-4H3/t19?,20-,23+,24?/m1/s1
InChIKeyXNSNARANQSZYOI-LNOAIATOSA-N
MW384.56 g/mol
LogP6.36
Rot. Bonds11

About 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate

3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate (PubChem CID 90211081) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate.

Molecular Properties

Compound Name3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
PubChem CID90211081
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate
SMILESC=C1C[C@H](CCCOC(=O)c2ccccc2)OC1CCC(C)C[C@@H](C)C(=C)C
InChIInChI=1S/C25H36O3/c1-18(2)20(4)16-19(3)13-14-24-21(5)17-23(28-24)12-9-15-27-25(26)22-10-7-6-8-11-22/h6-8,10-11,19-20,23-24H,1,5,9,12-17H2,2-4H3/t19?,20-,23+,24?/m1/s1
InChIKeyXNSNARANQSZYOI-LNOAIATOSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
CID 158591323
3-(4-methylideneoxetan-2-yl)propyl benzoate
CID 102089336
(3R,5R)-1-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol
CID 58077700
(3R)-7-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-3,5-dimethylheptan-2-one;(2R)-6-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
CID 159288385
(3R,5R)-7-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5-methoxy-3-methylheptan-2-one
CID 89282812
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
4-methylheptyl benzoate
CID 163114376
(2R)-N-methoxy-N,2-dimethyl-6-[(5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]-4-oxohexanamide
CID 167099099
5-methyldecyl benzoate
CID 100952637
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
CID 88913790
4-bromopentyl benzoate
CID 11288720
14-methylpentadecyl benzoate
CID 141181298

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate?
The IUPAC name of 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate (CID 90211081) is 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate.
What is the SMILES notation for 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate?
The canonical SMILES for 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate is C=C1C[C@H](CCCOC(=O)c2ccccc2)OC1CCC(C)C[C@@H](C)C(=C)C.
What is the InChIKey of 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate?
The InChIKey is XNSNARANQSZYOI-LNOAIATOSA-N. The full InChI is InChI=1S/C25H36O3/c1-18(2)20(4)16-19(3)13-14-24-21(5)17-23(28-24)12-9-15-27-25(26)22-10-7-6-8-11-22/h6-8,10-11,19-20,23-24H,1,5,9,12-17H2,2-4H3/t19?,20-,23+,24?/m1/s1.
What are the key properties of 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate?
3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate has a molecular weight of 384.56 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-methylidene-5-[(5R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propyl benzoate is sourced from PubChem (CID 90211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).