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

C22H34O4 — CID 11068459

IUPAC(E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@@H]1C
InChIInChI=1S/C22H34O4/c1-14(12-20(24)25)10-11-21(5)16(3)18(26-17(4)23)13-22(6)15(2)8-7-9-19(21)22/h8,12,16,18-19H,7,9-11,13H2,1-6H3,(H,24,25)/b14-12+/t16-,18-,19-,21+,22+/m1/s1
InChIKeyDJEUHRRTZPCWNH-XDRWNGTKSA-N
MW362.51 g/mol
LogP5.14
Rot. Bonds5

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

(E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 11068459) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID11068459
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@@H]1C
InChIInChI=1S/C22H34O4/c1-14(12-20(24)25)10-11-21(5)16(3)18(26-17(4)23)13-22(6)15(2)8-7-9-19(21)22/h8,12,16,18-19H,7,9-11,13H2,1-6H3,(H,24,25)/b14-12+/t16-,18-,19-,21+,22+/m1/s1
InChIKeyDJEUHRRTZPCWNH-XDRWNGTKSA-N
XLogP5.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (CID 11068459) is (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is CC(=O)O[C@@H]1C[C@@]2(C)C(C)=CCC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@@H]1C.
What is the InChIKey of (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is DJEUHRRTZPCWNH-XDRWNGTKSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(12-20(24)25)10-11-21(5)16(3)18(26-17(4)23)13-22(6)15(2)8-7-9-19(21)22/h8,12,16,18-19H,7,9-11,13H2,1-6H3,(H,24,25)/b14-12+/t16-,18-,19-,21+,22+/m1/s1.
What are the key properties of (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
(E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 11068459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).