[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate

C20H26O6 — CID 124871483

IUPAC[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H26O6/c1-5-9(2)17(21)26-15-13-16(24-13)20(8-23-20)14-12-11(6-7-19(14,15)4)10(3)18(22)25-12/h5,10-16H,6-8H2,1-4H3/b9-5-/t10-,11+,12-,13+,14-,15-,16+,19+,20+/m1/s1
InChIKeySZSNPNCTSHASFJ-RWFNKYGDSA-N
MW362.42 g/mol
LogP2.01
Rot. Bonds2

About [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate

[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate (PubChem CID 124871483) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate
PubChem CID124871483
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H26O6/c1-5-9(2)17(21)26-15-13-16(24-13)20(8-23-20)14-12-11(6-7-19(14,15)4)10(3)18(22)25-12/h5,10-16H,6-8H2,1-4H3/b9-5-/t10-,11+,12-,13+,14-,15-,16+,19+,20+/m1/s1
InChIKeySZSNPNCTSHASFJ-RWFNKYGDSA-N
XLogP2.01
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl) (Z)-2-methylbut-2-enoate
CID 45359674
(3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 4872995
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one
CID 162870577
(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
CID 163185881
methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3S,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918301
(3R,3aR,5aS,9S,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 133121292
(3S,3aR,5aR,9R,9aS,9bR)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 638222
(3S,3aR,5aR,9S,9aS,9bS)-9-hydroperoxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 162934242

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate (CID 124871483) is [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@]2(CO2)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is SZSNPNCTSHASFJ-RWFNKYGDSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-9(2)17(21)26-15-13-16(24-13)20(8-23-20)14-12-11(6-7-19(14,15)4)10(3)18(22)25-12/h5,10-16H,6-8H2,1-4H3/b9-5-/t10-,11+,12-,13+,14-,15-,16+,19+,20+/m1/s1.
What are the key properties of [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate?
[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 362.42 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 124871483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).