[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

C20H26O5 — CID 162958475

IUPAC[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C20H26O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h6,9-10,15-18,21H,5,7-8H2,1-4H3/b11-10+,12-6-,13-9+/t15-,16-,17+,18-/m0/s1
InChIKeyOMDUJIAGTIZPFC-IABFRZOYSA-N
MW346.42 g/mol
LogP3.01
Rot. Bonds2

About [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162958475) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162958475
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C20H26O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h6,9-10,15-18,21H,5,7-8H2,1-4H3/b11-10+,12-6-,13-9+/t15-,16-,17+,18-/m0/s1
InChIKeyOMDUJIAGTIZPFC-IABFRZOYSA-N
XLogP3.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.01
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'}

Analyze [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aS,4S,5R,6E,10E,11aR)-5-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 163002824
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163026555
[(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
(5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methyloxiran-2-yl)acetate
CID 163009546
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-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 10716200
[4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylbut-2-enoate
CID 162930615
(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
[(3aS,4R,5R,6R)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 91179570
[(3aS,4S,5S,6S,10E,11aR)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163024323
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 162958475) is [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12.
What is the InChIKey of [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is OMDUJIAGTIZPFC-IABFRZOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-6-12(3)19(22)25-18-16-14(5)20(23)24-15(16)10-11(2)8-7-9-13(4)17(18)21/h6,9-10,15-18,21H,5,7-8H2,1-4H3/b11-10+,12-6-,13-9+/t15-,16-,17+,18-/m0/s1.
What are the key properties of [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 346.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6E,10E,11aS)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162958475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).