(3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate

C34H44O8 — CID 11180737

IUPAC(3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate
SMILESCOc1cc(OC(=O)/C(C)=C/[C@H]2CC[C@@H]3[C@@]4(C)C(=O)C=CC(C)(C)C4CC[C@@]3(C)[C@@]23COC(=O)C3)cc(OC)c1OC
InChIInChI=1S/C34H44O8/c1-20(30(37)42-22-16-23(38-6)29(40-8)24(17-22)39-7)15-21-9-10-26-32(4,34(21)18-28(36)41-19-34)14-11-25-31(2,3)13-12-27(35)33(25,26)5/h12-13,15-17,21,25-26H,9-11,14,18-19H2,1-8H3/b20-15+/t21-,25?,26+,32-,33+,34+/m1/s1
InChIKeyXJWIWOXZERVBBP-MQYRRNNCSA-N
MW580.72 g/mol
LogP6.11
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate

(3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate (PubChem CID 11180737) has the molecular formula C34H44O8 and a molecular weight of 580.72 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate
PubChem CID11180737
Molecular FormulaC34H44O8
Molecular Weight580.72 g/mol
Exact Mass580.30
IUPAC Name(3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate
SMILESCOc1cc(OC(=O)/C(C)=C/[C@H]2CC[C@@H]3[C@@]4(C)C(=O)C=CC(C)(C)C4CC[C@@]3(C)[C@@]23COC(=O)C3)cc(OC)c1OC
InChIInChI=1S/C34H44O8/c1-20(30(37)42-22-16-23(38-6)29(40-8)24(17-22)39-7)15-21-9-10-26-32(4,34(21)18-28(36)41-19-34)14-11-25-31(2,3)13-12-27(35)33(25,26)5/h12-13,15-17,21,25-26H,9-11,14,18-19H2,1-8H3/b20-15+/t21-,25?,26+,32-,33+,34+/m1/s1
InChIKeyXJWIWOXZERVBBP-MQYRRNNCSA-N
XLogP6.11
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate?
The IUPAC name of (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate (CID 11180737) is (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate is COc1cc(OC(=O)/C(C)=C/[C@H]2CC[C@@H]3[C@@]4(C)C(=O)C=CC(C)(C)C4CC[C@@]3(C)[C@@]23COC(=O)C3)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate?
The InChIKey is XJWIWOXZERVBBP-MQYRRNNCSA-N. The full InChI is InChI=1S/C34H44O8/c1-20(30(37)42-22-16-23(38-6)29(40-8)24(17-22)39-7)15-21-9-10-26-32(4,34(21)18-28(36)41-19-34)14-11-25-31(2,3)13-12-27(35)33(25,26)5/h12-13,15-17,21,25-26H,9-11,14,18-19H2,1-8H3/b20-15+/t21-,25?,26+,32-,33+,34+/m1/s1.
What are the key properties of (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate?
(3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate has a molecular weight of 580.72 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) (E)-3-[(1S,2R,4aS,4bS,10aR)-4b,8,8,10a-tetramethyl-2',5-dioxospiro[3,4,4a,8a,9,10-hexahydro-2H-phenanthrene-1,4'-oxolane]-2-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 11180737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).