dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate

C33H48O7 — CID 10886201

IUPACdimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate
SMILESC=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(OC)c(C(=O)OC)c(OC)c(C(=O)OC)c1OC)C2(C)C
InChIInChI=1S/C33H48O7/c1-17(2)16-21(33(6)15-14-19-18(3)12-13-20-26(25(19)33)32(20,4)5)22-27(36-7)23(30(34)39-10)29(38-9)24(28(22)37-8)31(35)40-11/h17,19-21,25-26H,3,12-16H2,1-2,4-11H3/t19-,20+,21-,25+,26+,33+/m0/s1
InChIKeyKVDZTLBRQQJJMC-LDDMJQDTSA-N
MW556.74 g/mol
LogP7.07
Rot. Bonds9

About dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate

dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate (PubChem CID 10886201) has the molecular formula C33H48O7 and a molecular weight of 556.74 g/mol. Its IUPAC name is dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate
PubChem CID10886201
Molecular FormulaC33H48O7
Molecular Weight556.74 g/mol
Exact Mass556.34
IUPAC Namedimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate
SMILESC=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(OC)c(C(=O)OC)c(OC)c(C(=O)OC)c1OC)C2(C)C
InChIInChI=1S/C33H48O7/c1-17(2)16-21(33(6)15-14-19-18(3)12-13-20-26(25(19)33)32(20,4)5)22-27(36-7)23(30(34)39-10)29(38-9)24(28(22)37-8)31(35)40-11/h17,19-21,25-26H,3,12-16H2,1-2,4-11H3/t19-,20+,21-,25+,26+,33+/m0/s1
InChIKeyKVDZTLBRQQJJMC-LDDMJQDTSA-N
XLogP7.07
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate (CID 10886201) is dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate is C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c(OC)c(C(=O)OC)c(OC)c(C(=O)OC)c1OC)C2(C)C.
What is the InChIKey of dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate?
The InChIKey is KVDZTLBRQQJJMC-LDDMJQDTSA-N. The full InChI is InChI=1S/C33H48O7/c1-17(2)16-21(33(6)15-14-19-18(3)12-13-20-26(25(19)33)32(20,4)5)22-27(36-7)23(30(34)39-10)29(38-9)24(28(22)37-8)31(35)40-11/h17,19-21,25-26H,3,12-16H2,1-2,4-11H3/t19-,20+,21-,25+,26+,33+/m0/s1.
What are the key properties of dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate?
dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate has a molecular weight of 556.74 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trimethoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 10886201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).