methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

C26H40O4 — CID 14357375

IUPACmethyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)OC)[C@H]2CCC=C(C)[C@@]21C
InChIInChI=1S/C26H40O4/c1-9-18(3)24(28)30-22-16-20(5)25(6,14-13-17(2)15-23(27)29-8)21-12-10-11-19(4)26(21,22)7/h9,11,15,20-22H,10,12-14,16H2,1-8H3/b17-15+,18-9-/t20-,21-,22-,25+,26+/m1/s1
InChIKeyGRAKDQZADDSMPS-UDINGOFWSA-N
MW416.60 g/mol
LogP6.17
Rot. Bonds6

About methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 14357375) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID14357375
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Namemethyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)OC)[C@H]2CCC=C(C)[C@@]21C
InChIInChI=1S/C26H40O4/c1-9-18(3)24(28)30-22-16-20(5)25(6,14-13-17(2)15-23(27)29-8)21-12-10-11-19(4)26(21,22)7/h9,11,15,20-22H,10,12-14,16H2,1-8H3/b17-15+,18-9-/t20-,21-,22-,25+,26+/m1/s1
InChIKeyGRAKDQZADDSMPS-UDINGOFWSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (CID 14357375) is methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@](C)(CC/C(C)=C/C(=O)OC)[C@H]2CCC=C(C)[C@@]21C.
What is the InChIKey of methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is GRAKDQZADDSMPS-UDINGOFWSA-N. The full InChI is InChI=1S/C26H40O4/c1-9-18(3)24(28)30-22-16-20(5)25(6,14-13-17(2)15-23(27)29-8)21-12-10-11-19(4)26(21,22)7/h9,11,15,20-22H,10,12-14,16H2,1-8H3/b17-15+,18-9-/t20-,21-,22-,25+,26+/m1/s1.
What are the key properties of methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate has a molecular weight of 416.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 14357375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).