methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate

C19H24O5 — CID 10131655

IUPACmethyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@H]1C[C@H]3OC(C)OC[C@@H]3[C@@H]21
InChIInChI=1S/C19H24O5/c1-11-22-10-14-15(23-11)9-16-18(14)13-7-3-5-12(19(13)24-16)6-4-8-17(20)21-2/h3,5,7,11,14-16,18H,4,6,8-10H2,1-2H3/t11?,14-,15+,16-,18+/m0/s1
InChIKeyMLDFAVICQXJJFG-FYYGBJPPSA-N
MW332.40 g/mol
LogP2.81
Rot. Bonds4

About methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate

methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate (PubChem CID 10131655) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate
PubChem CID10131655
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Namemethyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate
SMILESCOC(=O)CCCc1cccc2c1O[C@H]1C[C@H]3OC(C)OC[C@@H]3[C@@H]21
InChIInChI=1S/C19H24O5/c1-11-22-10-14-15(23-11)9-16-18(14)13-7-3-5-12(19(13)24-16)6-4-8-17(20)21-2/h3,5,7,11,14-16,18H,4,6,8-10H2,1-2H3/t11?,14-,15+,16-,18+/m0/s1
InChIKeyMLDFAVICQXJJFG-FYYGBJPPSA-N
XLogP2.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate?
The IUPAC name of methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate (CID 10131655) is methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate.
What is the SMILES notation for methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate?
The canonical SMILES for methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate is COC(=O)CCCc1cccc2c1O[C@H]1C[C@H]3OC(C)OC[C@@H]3[C@@H]21.
What is the InChIKey of methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate?
The InChIKey is MLDFAVICQXJJFG-FYYGBJPPSA-N. The full InChI is InChI=1S/C19H24O5/c1-11-22-10-14-15(23-11)9-16-18(14)13-7-3-5-12(19(13)24-16)6-4-8-17(20)21-2/h3,5,7,11,14-16,18H,4,6,8-10H2,1-2H3/t11?,14-,15+,16-,18+/m0/s1.
What are the key properties of methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate?
methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate has a molecular weight of 332.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S,7R,9S)-5-methyl-4,6,10-trioxatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-12-yl]butanoate is sourced from PubChem (CID 10131655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).