methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate

C23H34O5 — CID 11383726

IUPACmethyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
SMILESCOC(=O)C1C/C(C)=C/CC[C@@H]2COC(C)(C)O[C@@H]2/C=C/C=C/C(C)(C)C1=O
InChIInChI=1S/C23H34O5/c1-16-10-9-11-17-15-27-23(4,5)28-19(17)12-7-8-13-22(2,3)20(24)18(14-16)21(25)26-6/h7-8,10,12-13,17-19H,9,11,14-15H2,1-6H3/b12-7+,13-8+,16-10+/t17-,18?,19-/m1/s1
InChIKeyYQNSMJHQYRZTAV-KLNMYWQJSA-N
MW390.52 g/mol
LogP4.38
Rot. Bonds1

About methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate

methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate (PubChem CID 11383726) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
PubChem CID11383726
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate
SMILESCOC(=O)C1C/C(C)=C/CC[C@@H]2COC(C)(C)O[C@@H]2/C=C/C=C/C(C)(C)C1=O
InChIInChI=1S/C23H34O5/c1-16-10-9-11-17-15-27-23(4,5)28-19(17)12-7-8-13-22(2,3)20(24)18(14-16)21(25)26-6/h7-8,10,12-13,17-19H,9,11,14-15H2,1-6H3/b12-7+,13-8+,16-10+/t17-,18?,19-/m1/s1
InChIKeyYQNSMJHQYRZTAV-KLNMYWQJSA-N
XLogP4.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate with MolForge

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Related Compounds

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[(1S)-2,4,4-trimethyl-3-[(E)-3-methylbut-1-enyl]cyclohex-2-en-1-yl] 3-acetyloxy-2-methylpropanoate
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(9E)-12-[8-(6-ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
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12-[8-(6-Ethyl-5-methyl-2-oxo-1,3-dioxan-4-yl)-6-methylocta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
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[(2E,4E)-5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methyl-1-(2-oxocyclopentyl)penta-2,4-dienyl] acetate
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methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
CID 10697238
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate?
The IUPAC name of methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate (CID 11383726) is methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate.
What is the SMILES notation for methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate?
The canonical SMILES for methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate is COC(=O)C1C/C(C)=C/CC[C@@H]2COC(C)(C)O[C@@H]2/C=C/C=C/C(C)(C)C1=O.
What is the InChIKey of methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate?
The InChIKey is YQNSMJHQYRZTAV-KLNMYWQJSA-N. The full InChI is InChI=1S/C23H34O5/c1-16-10-9-11-17-15-27-23(4,5)28-19(17)12-7-8-13-22(2,3)20(24)18(14-16)21(25)26-6/h7-8,10,12-13,17-19H,9,11,14-15H2,1-6H3/b12-7+,13-8+,16-10+/t17-,18?,19-/m1/s1.
What are the key properties of methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate?
methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4E,10E,12E,14R)-5,9,9,16,16-pentamethyl-8-oxo-15,17-dioxabicyclo[12.4.0]octadeca-4,10,12-triene-7-carboxylate is sourced from PubChem (CID 11383726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).