[(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

C17H24O5 — CID 162867364

IUPAC[(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
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C([C@@H](O)C[C@@H](C)OC(C)=O)=CC[C@H]12
InChIInChI=1S/C17H24O5/c1-9-7-16-14(11(3)17(20)22-16)6-5-13(9)15(19)8-10(2)21-12(4)18/h5,9-10,14-16,19H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1
InChIKeyIQAWVYINTAIBSH-FKFQURJGSA-N
MW308.37 g/mol
LogP2.14
Rot. Bonds4

About [(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

[(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 (PubChem CID 162867364) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162867364
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[(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
SMILESC=C1C(=O)O[C@H]2C[C@H](C)C([C@@H](O)C[C@@H](C)OC(C)=O)=CC[C@H]12
InChIInChI=1S/C17H24O5/c1-9-7-16-14(11(3)17(20)22-16)6-5-13(9)15(19)8-10(2)21-12(4)18/h5,9-10,14-16,19H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1
InChIKeyIQAWVYINTAIBSH-FKFQURJGSA-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

[(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
[(2R)-4-[(3aR,7R,8aR)-7-hydroxy-7-methyl-3-methylidene-2-oxo-3a,4,8,8a-tetrahydrocyclohepta[b]furan-6-yl]butan-2-yl] acetate
CID 162901420
[3-hydroxy-1-(6-methyl-3-methylidene-2-oxo-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7-yl)butyl] acetate
CID 163017681
[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,5S,7R,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 162960885
4-[(3aR,4aS,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl acetate
CID 57343411
(3aR,7aR)-6-[(5S)-5-hydroxyhexan-2-yl]-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
CID 71573980
5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162882051
[(3aR,5R,7R,8S,9aS)-5,8-dimethyl-1-methylidene-2-oxo-3a,4,5,6,7,8,9,9a-octahydroazuleno[6,5-b]furan-7-yl] acetate
CID 163011729
8-hydroxy-5,8-dimethyl-1-methylidene-4,5,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 14021501
[6-(acetyloxymethyl)-10-formyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] 2-methylpropanoate
CID 162952633
[(3aS,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate
CID 162928119

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@H]2C[C@H](C)C([C@@H](O)C[C@@H](C)OC(C)=O)=CC[C@H]12.
What is the InChIKey of [(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?
The InChIKey is IQAWVYINTAIBSH-FKFQURJGSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-7-16-14(11(3)17(20)22-16)6-5-13(9)15(19)8-10(2)21-12(4)18/h5,9-10,14-16,19H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 162867364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).