(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

C22H30O6 — CID 163007418

IUPAC(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
SMILESC=C1C(=O)OC2C=C(C)CC(OC(C)=O)CC(C)C(OC(=O)C(C)=CC)CC12
InChIInChI=1S/C22H30O6/c1-7-13(3)21(24)27-19-11-18-15(5)22(25)28-20(18)9-12(2)8-17(10-14(19)4)26-16(6)23/h7,9,14,17-20H,5,8,10-11H2,1-4,6H3
InChIKeyWSSVORXENXPTNU-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.66
Rot. Bonds3

About (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

(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 (PubChem CID 163007418) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163007418
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(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
SMILESC=C1C(=O)OC2C=C(C)CC(OC(C)=O)CC(C)C(OC(=O)C(C)=CC)CC12
InChIInChI=1S/C22H30O6/c1-7-13(3)21(24)27-19-11-18-15(5)22(25)28-20(18)9-12(2)8-17(10-14(19)4)26-16(6)23/h7,9,14,17-20H,5,8,10-11H2,1-4,6H3
InChIKeyWSSVORXENXPTNU-UHFFFAOYSA-N
XLogP3.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,6E,8R,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162980139
[(3aR,4R,8S,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 171319643
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281
[(3aS,4R,7R,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162907375
[(3aR,4R,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162907379
[(3aR,4R,6Z,8S,10Z,11aR)-8-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162997376
(6E,10Z)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 90473376
(4R,6Z,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 23844086
(3aR,4R,6E,10E,11aS)-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid
CID 162924583
methyl (3aR,4R,6E,10E,11aR)-10-methyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162858165
(6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl) acetate
CID 73189398
[(3aR,4R,5E,7S,9S,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 131878049

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)OC2C=C(C)CC(OC(C)=O)CC(C)C(OC(=O)C(C)=CC)CC12.
What is the InChIKey of (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?
The InChIKey is WSSVORXENXPTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-7-13(3)21(24)27-19-11-18-15(5)22(25)28-20(18)9-12(2)8-17(10-14(19)4)26-16(6)23/h7,9,14,17-20H,5,8,10-11H2,1-4,6H3.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163007418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).