[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

C21H30O8 — CID 132587031

IUPAC[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)C[C@@H](OC(C)=O)C(C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H30O8/c1-10(2)18(23)28-15-8-20(6)16(26-13(5)22)9-21(25,29-20)11(3)7-14-17(15)12(4)19(24)27-14/h10-11,14-17,25H,4,7-9H2,1-3,5-6H3/t11-,14+,15+,16+,17-,20?,21-/m0/s1
InChIKeyMFYNTWZAYXDJQB-YEXKLBOESA-N
MW410.46 g/mol
LogP1.88
Rot. Bonds3

About [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (PubChem CID 132587031) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
PubChem CID132587031
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)C[C@@H](OC(C)=O)C(C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3
InChIInChI=1S/C21H30O8/c1-10(2)18(23)28-15-8-20(6)16(26-13(5)22)9-21(25,29-20)11(3)7-14-17(15)12(4)19(24)27-14/h10-11,14-17,25H,4,7-9H2,1-3,5-6H3/t11-,14+,15+,16+,17-,20?,21-/m0/s1
InChIKeyMFYNTWZAYXDJQB-YEXKLBOESA-N
XLogP1.88
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
(8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
CID 14543644
[(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylpropanoate
CID 56599133
[(1S,2S,4R,8S,9R,11R)-1-ethoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 163011911
[(3aS,4R,6R,7S,10S,11aR)-6,7-dihydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162911213
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(1S,2S,4R,8S,9R,11S,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
CID 162862040
[(1R,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-(morpholin-4-ylmethyl)-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 10049669
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(3R,7R,9R,10R,11R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl] 2-methylpropanoate
CID 102296036
[(1S,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 171149195
[(1R,2Z,4S,8R,9R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 140514617

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The IUPAC name of [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate (CID 132587031) is [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate.
What is the SMILES notation for [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The canonical SMILES for [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)C[C@@H](OC(C)=O)C(C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3.
What is the InChIKey of [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
The InChIKey is MFYNTWZAYXDJQB-YEXKLBOESA-N. The full InChI is InChI=1S/C21H30O8/c1-10(2)18(23)28-15-8-20(6)16(26-13(5)22)9-21(25,29-20)11(3)7-14-17(15)12(4)19(24)27-14/h10-11,14-17,25H,4,7-9H2,1-3,5-6H3/t11-,14+,15+,16+,17-,20?,21-/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate?
[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate has a molecular weight of 410.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate is sourced from PubChem (CID 132587031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).