[(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate

C18H30O3 — CID 140548385

IUPAC[(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)C1=C(C)C(C)[C@@H](C)O1
InChIInChI=1S/C18H30O3/c1-12(2)8-7-9-13(3)10-11-20-18(19)17-15(5)14(4)16(6)21-17/h8,13-14,16H,7,9-11H2,1-6H3/t13-,14?,16+/m0/s1
InChIKeyXMQFGXJQINTKFO-XWDNMSNZSA-N
MW294.44 g/mol
LogP4.63
Rot. Bonds7

About [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate

[(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate (PubChem CID 140548385) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
PubChem CID140548385
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)C1=C(C)C(C)[C@@H](C)O1
InChIInChI=1S/C18H30O3/c1-12(2)8-7-9-13(3)10-11-20-18(19)17-15(5)14(4)16(6)21-17/h8,13-14,16H,7,9-11H2,1-6H3/t13-,14?,16+/m0/s1
InChIKeyXMQFGXJQINTKFO-XWDNMSNZSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate (CID 140548385) is [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate is CC(C)=CCC[C@H](C)CCOC(=O)C1=C(C)C(C)[C@@H](C)O1.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
The InChIKey is XMQFGXJQINTKFO-XWDNMSNZSA-N. The full InChI is InChI=1S/C18H30O3/c1-12(2)8-7-9-13(3)10-11-20-18(19)17-15(5)14(4)16(6)21-17/h8,13-14,16H,7,9-11H2,1-6H3/t13-,14?,16+/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate?
[(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate has a molecular weight of 294.44 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] (2R)-2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate is sourced from PubChem (CID 140548385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).