1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate

C25H34O6 — CID 126760702

IUPAC1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
SMILESC/C=C/C(=O)OC1(C)CC2CC(COC(=O)/C=C\C(=O)OC3(C)CC4CCC3C4)C1C2
InChIInChI=1S/C25H34O6/c1-4-5-22(27)31-25(3)14-17-10-18(20(25)12-17)15-29-21(26)8-9-23(28)30-24(2)13-16-6-7-19(24)11-16/h4-5,8-9,16-20H,6-7,10-15H2,1-3H3/b5-4+,9-8-
InChIKeyIGNMRQAZGOMMKS-PXJZJIAOSA-N
MW430.54 g/mol
LogP4.13
Rot. Bonds7

About 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate

1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate (PubChem CID 126760702) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
PubChem CID126760702
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
SMILESC/C=C/C(=O)OC1(C)CC2CC(COC(=O)/C=C\C(=O)OC3(C)CC4CCC3C4)C1C2
InChIInChI=1S/C25H34O6/c1-4-5-22(27)31-25(3)14-17-10-18(20(25)12-17)15-29-21(26)8-9-23(28)30-24(2)13-16-6-7-19(24)11-16/h4-5,8-9,16-20H,6-7,10-15H2,1-3H3/b5-4+,9-8-
InChIKeyIGNMRQAZGOMMKS-PXJZJIAOSA-N
XLogP4.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[[6-[(E)-but-2-enoyl]oxy-6-iodo-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate
CID 129157278
1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate
CID 20700762
methyl (2-methyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 134309639
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-3-[6-methyl-6-(2-methylpropanoyloxy)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 130219700
(2-methyl-2-adamantyl) (E)-but-2-enoate
CID 174598833
cyclopropylmethyl (E)-but-2-enoate
CID 15625753
4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (Z)-but-2-enedioate
CID 66596142
4-O-(2-iodo-2-bicyclo[2.2.1]heptanyl) 1-O-methyl (E)-but-2-enedioate
CID 66596144
[(2R)-2-methyl-2-bicyclo[2.2.1]heptanyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 134285849
[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]phenyl]benzoate
CID 91269262
(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2-fluoro-4-methylpent-3-enoate
CID 71196222
[2-[(2-methyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814235

Frequently Asked Questions

What is the IUPAC name of 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate (CID 126760702) is 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate is C/C=C/C(=O)OC1(C)CC2CC(COC(=O)/C=C\C(=O)OC3(C)CC4CCC3C4)C1C2.
What is the InChIKey of 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
The InChIKey is IGNMRQAZGOMMKS-PXJZJIAOSA-N. The full InChI is InChI=1S/C25H34O6/c1-4-5-22(27)31-25(3)14-17-10-18(20(25)12-17)15-29-21(26)8-9-23(28)30-24(2)13-16-6-7-19(24)11-16/h4-5,8-9,16-20H,6-7,10-15H2,1-3H3/b5-4+,9-8-.
What are the key properties of 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate?
1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate has a molecular weight of 430.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[6-[(E)-but-2-enoyl]oxy-6-methyl-2-bicyclo[2.2.1]heptanyl]methyl] 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (Z)-but-2-enedioate is sourced from PubChem (CID 126760702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).