[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate

C17H24O5 — CID 163017681

IUPAC[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate
SMILESC=C1C(=O)OC2C=C(C(CC(C)O)OC(C)=O)C(C)CCC12
InChIInChI=1S/C17H24O5/c1-9-5-6-13-11(3)17(20)22-16(13)8-14(9)15(7-10(2)18)21-12(4)19/h8-10,13,15-16,18H,3,5-7H2,1-2,4H3
InChIKeyGYJRBAUIBSHSTN-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.14
Rot. Bonds4

About [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate

[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate (PubChem CID 163017681) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate
PubChem CID163017681
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate
SMILESC=C1C(=O)OC2C=C(C(CC(C)O)OC(C)=O)C(C)CCC12
InChIInChI=1S/C17H24O5/c1-9-5-6-13-11(3)17(20)22-16(13)8-14(9)15(7-10(2)18)21-12(4)19/h8-10,13,15-16,18H,3,5-7H2,1-2,4H3
InChIKeyGYJRBAUIBSHSTN-UHFFFAOYSA-N
XLogP2.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2R,4S)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867364
[(2S,4R)-4-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-4-hydroxybutan-2-yl] acetate
CID 162867365
[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-furo[2,3-b]azepin-6-yl)-3-oxobutyl] acetate
CID 175104464
[(3aS,6E,8R,9S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 162891451
(3aS,7R,9S,10Z,11aR)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 6441492
methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163075854
(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
CID 162851674
[(3aR,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162987321
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(3aS,6Z,10E,11aR)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl (2R)-2-methylbutanoate
CID 162914351
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate?
The IUPAC name of [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate (CID 163017681) is [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate.
What is the SMILES notation for [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate?
The canonical SMILES for [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate is C=C1C(=O)OC2C=C(C(CC(C)O)OC(C)=O)C(C)CCC12.
What is the InChIKey of [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate?
The InChIKey is GYJRBAUIBSHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-5-6-13-11(3)17(20)22-16(13)8-14(9)15(7-10(2)18)21-12(4)19/h8-10,13,15-16,18H,3,5-7H2,1-2,4H3.
What are the key properties of [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate?
[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate has a molecular weight of 308.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate is sourced from PubChem (CID 163017681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).