methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate

C21H30O3 — CID 11278945

IUPACmethyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate
SMILESCOC(=O)C1=C2CO[C@@H]3CC4C(C)(C)CCC[C@]4(C)C(=CC1)[C@]23C
InChIInChI=1S/C21H30O3/c1-19(2)9-6-10-20(3)15-8-7-13(18(22)23-5)14-12-24-17(11-16(19)20)21(14,15)4/h8,16-17H,6-7,9-12H2,1-5H3/t16?,17-,20-,21+/m1/s1
InChIKeyQRZYQIRNAWSAJE-MNWPFIGISA-N
MW330.47 g/mol
LogP4.43
Rot. Bonds1

About methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate

methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate (PubChem CID 11278945) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate.

Molecular Properties

Compound Namemethyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate
PubChem CID11278945
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate
SMILESCOC(=O)C1=C2CO[C@@H]3CC4C(C)(C)CCC[C@]4(C)C(=CC1)[C@]23C
InChIInChI=1S/C21H30O3/c1-19(2)9-6-10-20(3)15-8-7-13(18(22)23-5)14-12-24-17(11-16(19)20)21(14,15)4/h8,16-17H,6-7,9-12H2,1-5H3/t16?,17-,20-,21+/m1/s1
InChIKeyQRZYQIRNAWSAJE-MNWPFIGISA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate with MolForge

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Related Compounds

methyl (1S,9R,10R,12S)-9-(3,3-diethoxypropyl)-9,12-dimethyl-10-prop-1-en-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate
CID 10916764
[(3bR,4R,9aS)-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,11-octahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 11417034
dimethyl (4bR,10aS,10bR,12R,12aR)-4b,7,7,10a,12a-pentamethyl-12-phenylmethoxy-3,5,6,6a,8,9,10,10b,11,12-decahydrochrysene-1,2-dicarboxylate
CID 134839619
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
methyl (2S)-2-[(1S)-1,2-dimethylcyclopent-2-en-1-yl]-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 135021851
methyl 5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-indeno[2,1-b]thiophene-2-carboxylate
CID 23266700
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
methyl 5-oxaspiro[3.5]non-7-ene-7-carboxylate
CID 138040836
methyl (3S,4aR,4bS,8aS,10aR)-3-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-1-carboxylate
CID 53495560
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
dimethyl 11-oxatricyclo[4.4.1.01,6]undec-3-ene-3,4-dicarboxylate
CID 117069886
methyl (1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylate
CID 11438207

Frequently Asked Questions

What is the IUPAC name of methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate?
The IUPAC name of methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate (CID 11278945) is methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate.
What is the SMILES notation for methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate?
The canonical SMILES for methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate is COC(=O)C1=C2CO[C@@H]3CC4C(C)(C)CCC[C@]4(C)C(=CC1)[C@]23C.
What is the InChIKey of methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate?
The InChIKey is QRZYQIRNAWSAJE-MNWPFIGISA-N. The full InChI is InChI=1S/C21H30O3/c1-19(2)9-6-10-20(3)15-8-7-13(18(22)23-5)14-12-24-17(11-16(19)20)21(14,15)4/h8,16-17H,6-7,9-12H2,1-5H3/t16?,17-,20-,21+/m1/s1.
What are the key properties of methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate?
methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,9R,16R)-2,6,6,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),12-diene-13-carboxylate is sourced from PubChem (CID 11278945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).