methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate

C20H24O4 — CID 10958419

IUPACmethyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate
SMILESCOC(=O)CCC1C=CC[C@]23[C@@H]4C=CC[C@@]2(C)C=CC(=O)[C@]13OC4
InChIInChI=1S/C20H24O4/c1-18-10-3-6-15-13-24-20(16(21)9-12-18)14(7-8-17(22)23-2)5-4-11-19(15,18)20/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3/t14?,15-,18+,19+,20-/m1/s1
InChIKeyATPATJGHQWNZOX-PHBYWZJISA-N
MW328.41 g/mol
LogP2.99
Rot. Bonds3

About methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate

methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate (PubChem CID 10958419) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate
PubChem CID10958419
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Namemethyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate
SMILESCOC(=O)CCC1C=CC[C@]23[C@@H]4C=CC[C@@]2(C)C=CC(=O)[C@]13OC4
InChIInChI=1S/C20H24O4/c1-18-10-3-6-15-13-24-20(16(21)9-12-18)14(7-8-17(22)23-2)5-4-11-19(15,18)20/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3/t14?,15-,18+,19+,20-/m1/s1
InChIKeyATPATJGHQWNZOX-PHBYWZJISA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate?
The IUPAC name of methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate (CID 10958419) is methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate is COC(=O)CCC1C=CC[C@]23[C@@H]4C=CC[C@@]2(C)C=CC(=O)[C@]13OC4.
What is the InChIKey of methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate?
The InChIKey is ATPATJGHQWNZOX-PHBYWZJISA-N. The full InChI is InChI=1S/C20H24O4/c1-18-10-3-6-15-13-24-20(16(21)9-12-18)14(7-8-17(22)23-2)5-4-11-19(15,18)20/h3-6,9,12,14-15H,7-8,10-11,13H2,1-2H3/t14?,15-,18+,19+,20-/m1/s1.
What are the key properties of methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate?
methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate has a molecular weight of 328.41 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5S,9S,10S)-5-methyl-2-oxo-15-oxatetracyclo[7.5.2.01,10.05,10]hexadeca-3,7,12-trien-14-yl]propanoate is sourced from PubChem (CID 10958419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).