methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate

C18H24O5 — CID 139583335

IUPACmethyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(=O)C=C[C@]23CC4C[C@H](O[C@@]4(C)[C@@H]2O)[C@H]31
InChIInChI=1S/C18H24O5/c1-16(6-5-13(20)22-3)12(19)4-7-18-9-10-8-11(14(16)18)23-17(10,2)15(18)21/h4,7,10-11,14-15,21H,5-6,8-9H2,1-3H3/t10?,11-,14-,15-,16+,17+,18+/m0/s1
InChIKeyFBBBYTFYYNYGMH-MMPVIVLBSA-N
MW320.39 g/mol
LogP1.63
Rot. Bonds3

About methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate

methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate (PubChem CID 139583335) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
PubChem CID139583335
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namemethyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(=O)C=C[C@]23CC4C[C@H](O[C@@]4(C)[C@@H]2O)[C@H]31
InChIInChI=1S/C18H24O5/c1-16(6-5-13(20)22-3)12(19)4-7-18-9-10-8-11(14(16)18)23-17(10,2)15(18)21/h4,7,10-11,14-15,21H,5-6,8-9H2,1-3H3/t10?,11-,14-,15-,16+,17+,18+/m0/s1
InChIKeyFBBBYTFYYNYGMH-MMPVIVLBSA-N
XLogP1.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate?
The IUPAC name of methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate (CID 139583335) is methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate is COC(=O)CC[C@]1(C)C(=O)C=C[C@]23CC4C[C@H](O[C@@]4(C)[C@@H]2O)[C@H]31.
What is the InChIKey of methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate?
The InChIKey is FBBBYTFYYNYGMH-MMPVIVLBSA-N. The full InChI is InChI=1S/C18H24O5/c1-16(6-5-13(20)22-3)12(19)4-7-18-9-10-8-11(14(16)18)23-17(10,2)15(18)21/h4,7,10-11,14-15,21H,5-6,8-9H2,1-3H3/t10?,11-,14-,15-,16+,17+,18+/m0/s1.
What are the key properties of methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate?
methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate has a molecular weight of 320.39 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5S,6R,7S,9R,12R)-12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoate is sourced from PubChem (CID 139583335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).