ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate

C28H36O10 — CID 134864723

IUPACethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(OC)cc1[C@H]1CC=C(C)[C@H](CC(=O)OCC)C12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C28H36O10/c1-8-35-23(29)13-17-12-21(33-6)22(34-7)14-18(17)19-11-10-16(3)20(15-24(30)36-9-2)28(19)25(31)37-27(4,5)38-26(28)32/h10,12,14,19-20H,8-9,11,13,15H2,1-7H3/t19-,20+/m1/s1
InChIKeyRKEMBAQRIZOBOJ-UXHICEINSA-N
MW532.59 g/mol
LogP3.63
Rot. Bonds9

About ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate

ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate (PubChem CID 134864723) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate
PubChem CID134864723
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Nameethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate
SMILESCCOC(=O)Cc1cc(OC)c(OC)cc1[C@H]1CC=C(C)[C@H](CC(=O)OCC)C12C(=O)OC(C)(C)OC2=O
InChIInChI=1S/C28H36O10/c1-8-35-23(29)13-17-12-21(33-6)22(34-7)14-18(17)19-11-10-16(3)20(15-24(30)36-9-2)28(19)25(31)37-27(4,5)38-26(28)32/h10,12,14,19-20H,8-9,11,13,15H2,1-7H3/t19-,20+/m1/s1
InChIKeyRKEMBAQRIZOBOJ-UXHICEINSA-N
XLogP3.63
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate?
The IUPAC name of ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate (CID 134864723) is ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate.
What is the SMILES notation for ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate?
The canonical SMILES for ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate is CCOC(=O)Cc1cc(OC)c(OC)cc1[C@H]1CC=C(C)[C@H](CC(=O)OCC)C12C(=O)OC(C)(C)OC2=O.
What is the InChIKey of ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate?
The InChIKey is RKEMBAQRIZOBOJ-UXHICEINSA-N. The full InChI is InChI=1S/C28H36O10/c1-8-35-23(29)13-17-12-21(33-6)22(34-7)14-18(17)19-11-10-16(3)20(15-24(30)36-9-2)28(19)25(31)37-27(4,5)38-26(28)32/h10,12,14,19-20H,8-9,11,13,15H2,1-7H3/t19-,20+/m1/s1.
What are the key properties of ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate?
ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate has a molecular weight of 532.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7R,11S)-7-[2-(2-ethoxy-2-oxoethyl)-4,5-dimethoxyphenyl]-3,3,10-trimethyl-1,5-dioxo-2,4-dioxaspiro[5.5]undec-9-en-11-yl]acetate is sourced from PubChem (CID 134864723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).