methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate

C24H36O7 — CID 134962153

IUPACmethyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
SMILESC/C=C/[C@H]1[C@H](C(OCC)OCC)[C@]2(C(=O)OC)C(=O)O[C@H]3[C@@H]2[C@]1(C)C(=O)C[C@H]3C(C)C
InChIInChI=1S/C24H36O7/c1-8-11-15-17(20(29-9-2)30-10-3)24(21(26)28-7)19-18(31-22(24)27)14(13(4)5)12-16(25)23(15,19)6/h8,11,13-15,17-20H,9-10,12H2,1-7H3/b11-8+/t14-,15-,17+,18+,19+,23-,24-/m0/s1
InChIKeyZNIZSDJHSLUVTM-NKSSUJIDSA-N
MW436.55 g/mol
LogP3.16
Rot. Bonds8

About methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate

methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate (PubChem CID 134962153) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
PubChem CID134962153
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Namemethyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
SMILESC/C=C/[C@H]1[C@H](C(OCC)OCC)[C@]2(C(=O)OC)C(=O)O[C@H]3[C@@H]2[C@]1(C)C(=O)C[C@H]3C(C)C
InChIInChI=1S/C24H36O7/c1-8-11-15-17(20(29-9-2)30-10-3)24(21(26)28-7)19-18(31-22(24)27)14(13(4)5)12-16(25)23(15,19)6/h8,11,13-15,17-20H,9-10,12H2,1-7H3/b11-8+/t14-,15-,17+,18+,19+,23-,24-/m0/s1
InChIKeyZNIZSDJHSLUVTM-NKSSUJIDSA-N
XLogP3.16
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
The IUPAC name of methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate (CID 134962153) is methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
The canonical SMILES for methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate is C/C=C/[C@H]1[C@H](C(OCC)OCC)[C@]2(C(=O)OC)C(=O)O[C@H]3[C@@H]2[C@]1(C)C(=O)C[C@H]3C(C)C.
What is the InChIKey of methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
The InChIKey is ZNIZSDJHSLUVTM-NKSSUJIDSA-N. The full InChI is InChI=1S/C24H36O7/c1-8-11-15-17(20(29-9-2)30-10-3)24(21(26)28-7)19-18(31-22(24)27)14(13(4)5)12-16(25)23(15,19)6/h8,11,13-15,17-20H,9-10,12H2,1-7H3/b11-8+/t14-,15-,17+,18+,19+,23-,24-/m0/s1.
What are the key properties of methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate?
methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate is sourced from PubChem (CID 134962153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).