3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C22H38O4 — CID 58077774

IUPAC3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(C)C(C)C[C@H](O)CCC1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C
InChIInChI=1S/C22H38O4/c1-15(2)16(3)13-18(23)10-11-20-17(4)14-19(26-20)9-8-12-25-21(24)22(5,6)7/h16,18-20,23H,1,4,8-14H2,2-3,5-7H3/t16?,18-,19+,20?/m1/s1
InChIKeyNWRCCKDCTYHDAD-BUGOSIMFSA-N
MW366.54 g/mol
LogP4.81
Rot. Bonds10

About 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58077774) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58077774
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(C)C(C)C[C@H](O)CCC1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C
InChIInChI=1S/C22H38O4/c1-15(2)16(3)13-18(23)10-11-20-17(4)14-19(26-20)9-8-12-25-21(24)22(5,6)7/h16,18-20,23H,1,4,8-14H2,2-3,5-7H3/t16?,18-,19+,20?/m1/s1
InChIKeyNWRCCKDCTYHDAD-BUGOSIMFSA-N
XLogP4.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58077774) is 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C(C)C(C)C[C@H](O)CCC1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C.
What is the InChIKey of 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is NWRCCKDCTYHDAD-BUGOSIMFSA-N. The full InChI is InChI=1S/C22H38O4/c1-15(2)16(3)13-18(23)10-11-20-17(4)14-19(26-20)9-8-12-25-21(24)22(5,6)7/h16,18-20,23H,1,4,8-14H2,2-3,5-7H3/t16?,18-,19+,20?/m1/s1.
What are the key properties of 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 366.54 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[(3R)-3-hydroxy-5,6-dimethylhept-6-enyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58077774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).