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

C25H38O4 — CID 102580794

IUPAC(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@](C)(CC/C(C)=C\C(=O)O)[C@H]2CCC=C(C)[C@@]21C
InChIInChI=1S/C25H38O4/c1-8-17(3)23(28)29-21-15-19(5)24(6,13-12-16(2)14-22(26)27)20-11-9-10-18(4)25(20,21)7/h8,10,14,19-21H,9,11-13,15H2,1-7H3,(H,26,27)/b16-14-,17-8+/t19-,20-,21-,24+,25+/m1/s1
InChIKeyXEAOZVIWAIPENF-IGXKPJNSSA-N
MW402.58 g/mol
LogP6.08
Rot. Bonds6

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

(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 102580794) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID102580794
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@](C)(CC/C(C)=C\C(=O)O)[C@H]2CCC=C(C)[C@@]21C
InChIInChI=1S/C25H38O4/c1-8-17(3)23(28)29-21-15-19(5)24(6,13-12-16(2)14-22(26)27)20-11-9-10-18(4)25(20,21)7/h8,10,14,19-21H,9,11-13,15H2,1-7H3,(H,26,27)/b16-14-,17-8+/t19-,20-,21-,24+,25+/m1/s1
InChIKeyXEAOZVIWAIPENF-IGXKPJNSSA-N
XLogP6.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (CID 102580794) is (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is C/C=C(\C)C(=O)O[C@@H]1C[C@@H](C)[C@](C)(CC/C(C)=C\C(=O)O)[C@H]2CCC=C(C)[C@@]21C.
What is the InChIKey of (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is XEAOZVIWAIPENF-IGXKPJNSSA-N. The full InChI is InChI=1S/C25H38O4/c1-8-17(3)23(28)29-21-15-19(5)24(6,13-12-16(2)14-22(26)27)20-11-9-10-18(4)25(20,21)7/h8,10,14,19-21H,9,11-13,15H2,1-7H3,(H,26,27)/b16-14-,17-8+/t19-,20-,21-,24+,25+/m1/s1.
What are the key properties of (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
(Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 402.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1S,2R,4R,4aR,8aR)-1,2,4a,5-tetramethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 102580794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).