methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate

C31H46O5 — CID 10839054

IUPACmethyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H](/C(C)=C\C(=O)C=C(C)C)CC[C@]42C)OC(=O)C[C@]31C
InChIInChI=1S/C31H46O5/c1-18(2)14-20(32)15-19(3)21-10-12-30(7)22(21)16-23-26-29(6,17-25(33)36-23)24(11-13-31(26,30)8)28(4,5)27(34)35-9/h14-15,21-24,26H,10-13,16-17H2,1-9H3/b19-15-/t21-,22-,23-,24+,26-,29+,30-,31-/m1/s1
InChIKeySPMYJPIKJGOLOZ-KGOVAKCMSA-N
MW498.70 g/mol
LogP6.46
Rot. Bonds5

About methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate

methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate (PubChem CID 10839054) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate
PubChem CID10839054
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Namemethyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate
SMILESCOC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H](/C(C)=C\C(=O)C=C(C)C)CC[C@]42C)OC(=O)C[C@]31C
InChIInChI=1S/C31H46O5/c1-18(2)14-20(32)15-19(3)21-10-12-30(7)22(21)16-23-26-29(6,17-25(33)36-23)24(11-13-31(26,30)8)28(4,5)27(34)35-9/h14-15,21-24,26H,10-13,16-17H2,1-9H3/b19-15-/t21-,22-,23-,24+,26-,29+,30-,31-/m1/s1
InChIKeySPMYJPIKJGOLOZ-KGOVAKCMSA-N
XLogP6.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate (CID 10839054) is methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate is COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](C[C@@H]4[C@@H](/C(C)=C\C(=O)C=C(C)C)CC[C@]42C)OC(=O)C[C@]31C.
What is the InChIKey of methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate?
The InChIKey is SPMYJPIKJGOLOZ-KGOVAKCMSA-N. The full InChI is InChI=1S/C31H46O5/c1-18(2)14-20(32)15-19(3)21-10-12-30(7)22(21)16-23-26-29(6,17-25(33)36-23)24(11-13-31(26,30)8)28(4,5)27(34)35-9/h14-15,21-24,26H,10-13,16-17H2,1-9H3/b19-15-/t21-,22-,23-,24+,26-,29+,30-,31-/m1/s1.
What are the key properties of methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate?
methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate has a molecular weight of 498.70 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[(1R,5S,6R,9R,10R,13S,14R,16R)-5,9,10-trimethyl-13-[(2Z)-6-methyl-4-oxohepta-2,5-dien-2-yl]-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]propanoate is sourced from PubChem (CID 10839054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).