(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

C15H20O4 — CID 162851674

IUPAC(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)[C@H](O)C[C@@H]12
InChIInChI=1S/C15H20O4/c1-8(16)4-5-11-6-14-12(7-13(17)9(11)2)10(3)15(18)19-14/h6,9,12-14,17H,3-5,7H2,1-2H3/t9-,12+,13-,14-/m1/s1
InChIKeyRMNBDQLIVSJKBM-GJQVQUKXSA-N
MW264.32 g/mol
LogP1.78
Rot. Bonds3

About (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 162851674) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
PubChem CID162851674
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)[C@H](O)C[C@@H]12
InChIInChI=1S/C15H20O4/c1-8(16)4-5-11-6-14-12(7-13(17)9(11)2)10(3)15(18)19-14/h6,9,12-14,17H,3-5,7H2,1-2H3/t9-,12+,13-,14-/m1/s1
InChIKeyRMNBDQLIVSJKBM-GJQVQUKXSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(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
[(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
(3aS,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 163030324
(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
(8-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl) 2-methylbut-2-enoate
CID 163007418
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
(3aS,5aS,6S,8S,8aS,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 162953637
(3aS,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde
CID 10539404
[(3aS,5S,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 163000285
[(3aS,5S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
CID 46930774
[(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,5S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] propanoate
CID 14286996

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The IUPAC name of (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) is (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The canonical SMILES for (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is C=C1C(=O)O[C@@H]2C=C(CCC(C)=O)[C@@H](C)[C@H](O)C[C@@H]12.
What is the InChIKey of (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
The InChIKey is RMNBDQLIVSJKBM-GJQVQUKXSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(16)4-5-11-6-14-12(7-13(17)9(11)2)10(3)15(18)19-14/h6,9,12-14,17H,3-5,7H2,1-2H3/t9-,12+,13-,14-/m1/s1.
What are the key properties of (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?
(3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,8aR)-5-hydroxy-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 162851674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).