[(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate

C18H28O6 — CID 10914773

IUPAC[(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate
SMILESCCCCC/C=C/[C@H](OC(C)=O)[C@H]1O[C@H](OC)C[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C18H28O6/c1-4-5-6-7-8-9-14(22-12(2)19)18-13-10-16(20)23-15(13)11-17(21-3)24-18/h8-9,13-15,17-18H,4-7,10-11H2,1-3H3/b9-8+/t13-,14-,15-,17-,18-/m0/s1
InChIKeyHCFWYXXFOGNGSM-PWQPQYFASA-N
MW340.42 g/mol
LogP2.75
Rot. Bonds8

About [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate

[(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate (PubChem CID 10914773) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate
PubChem CID10914773
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate
SMILESCCCCC/C=C/[C@H](OC(C)=O)[C@H]1O[C@H](OC)C[C@@H]2OC(=O)C[C@H]12
InChIInChI=1S/C18H28O6/c1-4-5-6-7-8-9-14(22-12(2)19)18-13-10-16(20)23-15(13)11-17(21-3)24-18/h8-9,13-15,17-18H,4-7,10-11H2,1-3H3/b9-8+/t13-,14-,15-,17-,18-/m0/s1
InChIKeyHCFWYXXFOGNGSM-PWQPQYFASA-N
XLogP2.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

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CID 70697849
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CID 73354392
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
[(1R,2S,6R,7S,11S)-11-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradec-12-en-7-yl] 2-methylprop-2-enoate
CID 168287512
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
(11-Methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 75012047
methyl 2-[(3aR,4S,6S,7aS)-4-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetate
CID 90672468
(11-Ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 3488093
(3aS,6R,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10829178
2-(3,5-Dimethylhept-1-enyl)-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
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Fusidilactone E
CID 139583457
[(1S,2S,6R,7S,9Z,11R)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 163018967

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate?
The IUPAC name of [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate (CID 10914773) is [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate.
What is the SMILES notation for [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate?
The canonical SMILES for [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate is CCCCC/C=C/[C@H](OC(C)=O)[C@H]1O[C@H](OC)C[C@@H]2OC(=O)C[C@H]12.
What is the InChIKey of [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate?
The InChIKey is HCFWYXXFOGNGSM-PWQPQYFASA-N. The full InChI is InChI=1S/C18H28O6/c1-4-5-6-7-8-9-14(22-12(2)19)18-13-10-16(20)23-15(13)11-17(21-3)24-18/h8-9,13-15,17-18H,4-7,10-11H2,1-3H3/b9-8+/t13-,14-,15-,17-,18-/m0/s1.
What are the key properties of [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate?
[(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate has a molecular weight of 340.42 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(3aS,4S,6S,7aS)-6-methoxy-2-oxo-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-4-yl]oct-2-enyl] acetate is sourced from PubChem (CID 10914773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).