[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate

C25H36O7 — CID 163037209

IUPAC[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(COC(=O)CC(C)C)=C/[C@@H](OC(=O)CC(C)C)[C@H]12
InChIInChI=1S/C25H36O7/c1-14(2)9-22(27)30-13-18-12-21(31-23(28)10-15(3)4)24-17(6)25(29)32-20(24)11-16(5)7-8-19(18)26/h7,12,14-15,19-21,24,26H,6,8-11,13H2,1-5H3/b16-7+,18-12+/t19-,20+,21-,24-/m1/s1
InChIKeyHDHMEDUJVRZJJV-CQJVZMHGSA-N
MW448.56 g/mol
LogP3.66
Rot. Bonds7

About [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate

[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate (PubChem CID 163037209) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
PubChem CID163037209
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(COC(=O)CC(C)C)=C/[C@@H](OC(=O)CC(C)C)[C@H]12
InChIInChI=1S/C25H36O7/c1-14(2)9-22(27)30-13-18-12-21(31-23(28)10-15(3)4)24-17(6)25(29)32-20(24)11-16(5)7-8-19(18)26/h7,12,14-15,19-21,24,26H,6,8-11,13H2,1-5H3/b16-7+,18-12+/t19-,20+,21-,24-/m1/s1
InChIKeyHDHMEDUJVRZJJV-CQJVZMHGSA-N
XLogP3.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate with MolForge

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Related Compounds

[(3S,7R,8R,9E,12R)-10-methyl-6-methylidene-5,14-dioxo-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),9-dien-8-yl] 3-methylpentanoate
CID 129294616
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
[(3aR,5R,6Z,9Z,11aS)-10-(acetyloxymethyl)-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate
CID 23229636
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
[(3aS,4S,5E,9Z,11aS)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2,3-dihydroxy-2-methylpropanoate
CID 98643386
[(3aR,4R,5Z,9R,11aS)-9-hydroxy-6-methyl-3,10-dimethylidene-2-oxo-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] acetate
CID 101168228
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163005600
[(3aS,4S,5S,6E,9Z,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162969101
(4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-yl)methyl 2-methylpropanoate
CID 162929318
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
The IUPAC name of [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate (CID 163037209) is [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate is C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(COC(=O)CC(C)C)=C/[C@@H](OC(=O)CC(C)C)[C@H]12.
What is the InChIKey of [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
The InChIKey is HDHMEDUJVRZJJV-CQJVZMHGSA-N. The full InChI is InChI=1S/C25H36O7/c1-14(2)9-22(27)30-13-18-12-21(31-23(28)10-15(3)4)24-17(6)25(29)32-20(24)11-16(5)7-8-19(18)26/h7,12,14-15,19-21,24,26H,6,8-11,13H2,1-5H3/b16-7+,18-12+/t19-,20+,21-,24-/m1/s1.
What are the key properties of [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate?
[(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate has a molecular weight of 448.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5E,7R,9E,11aS)-7-hydroxy-10-methyl-4-(3-methylbutanoyloxy)-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 163037209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).