[(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

C20H28O4 — CID 162914351

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(/COC(=O)[C@H](C)CC)CC/C=C(/C)CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)9-10-17-15(4)20(22)24-18(17)11-16/h7,11,14,17-18H,4-6,8-10,12H2,1-3H3/b13-7-,16-11+/t14-,17+,18-/m1/s1
InChIKeyRPZZCZXZKOSGHY-AGCZHSBZSA-N
MW332.44 g/mol
LogP4.12
Rot. Bonds4

About [(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

[(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 (PubChem CID 162914351) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162914351
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2/C=C(/COC(=O)[C@H](C)CC)CC/C=C(/C)CC[C@@H]12
InChIInChI=1S/C20H28O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)9-10-17-15(4)20(22)24-18(17)11-16/h7,11,14,17-18H,4-6,8-10,12H2,1-3H3/b13-7-,16-11+/t14-,17+,18-/m1/s1
InChIKeyRPZZCZXZKOSGHY-AGCZHSBZSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

4-hydroxy-10-(2-methylbutanoyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 163031822
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163075854
[(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
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
(6E,10E)-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 11414390
[(3aR,5S,6E,10Z,11aR)-5-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 3-methylbutanoate
CID 163085750
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[(3aS,4S,6Z,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 124928787
(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 124546651

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2/C=C(/COC(=O)[C@H](C)CC)CC/C=C(/C)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is RPZZCZXZKOSGHY-AGCZHSBZSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-14(3)19(21)23-12-16-8-6-7-13(2)9-10-17-15(4)20(22)24-18(17)11-16/h7,11,14,17-18H,4-6,8-10,12H2,1-3H3/b13-7-,16-11+/t14-,17+,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 332.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162914351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).