[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate

C19H30O5 — CID 11724705

IUPAC[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC/C1=C/CC(O)[C@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H](OC(=O)C(C)C)C1
InChIInChI=1S/C19H30O5/c1-10(2)18(21)23-15-8-11(3)6-7-14(20)12(4)9-16-17(15)13(5)19(22)24-16/h6,10,12-17,20H,7-9H2,1-5H3/b11-6-/t12-,13+,14?,15-,16-,17-/m1/s1
InChIKeyGALPCTNQUQPRQY-SEXLJJBOSA-N
MW338.44 g/mol
LogP2.86
Rot. Bonds2

About [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate

[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate (PubChem CID 11724705) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
PubChem CID11724705
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
SMILESC/C1=C/CC(O)[C@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H](OC(=O)C(C)C)C1
InChIInChI=1S/C19H30O5/c1-10(2)18(21)23-15-8-11(3)6-7-14(20)12(4)9-16-17(15)13(5)19(22)24-16/h6,10,12-17,20H,7-9H2,1-5H3/b11-6-/t12-,13+,14?,15-,16-,17-/m1/s1
InChIKeyGALPCTNQUQPRQY-SEXLJJBOSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3S,3aS,4R,6Z,10R,11aR)-9-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 10249210
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 5319830
[(6Z,10E)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
CID 5383547
(6,6a,9-trihydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-methylpropanoate
CID 163025255
(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
CID 163948547
[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163103706
(1,5,8-trimethyl-2,7-dioxo-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-9-yl) acetate
CID 74074172
(1S,3aR,5S,9S,9aS)-9-hydroxy-1,5,8-trimethyl-1,3a,4,5,5a,6,9,9a-octahydroazuleno[6,5-b]furan-2,7-dione
CID 118701348
[(1S,3aR,5R,5aS,6S,8aR,9S,9aR)-6-ethoxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate
CID 102011665
(1S,3aR,5R,5aS,8aS,9R,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 21456122
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2,11,12-trihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] 2-methylpropanoate
CID 162984049
[10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 74218926

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The IUPAC name of [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate (CID 11724705) is [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate is C/C1=C/CC(O)[C@H](C)C[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@H](OC(=O)C(C)C)C1.
What is the InChIKey of [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
The InChIKey is GALPCTNQUQPRQY-SEXLJJBOSA-N. The full InChI is InChI=1S/C19H30O5/c1-10(2)18(21)23-15-8-11(3)6-7-14(20)12(4)9-16-17(15)13(5)19(22)24-16/h6,10,12-17,20H,7-9H2,1-5H3/b11-6-/t12-,13+,14?,15-,16-,17-/m1/s1.
What are the key properties of [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate?
[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate has a molecular weight of 338.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate is sourced from PubChem (CID 11724705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).