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

C22H34O4 — CID 11349010

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

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

(E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid (PubChem CID 11349010) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
PubChem CID11349010
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
SMILESCC(=O)O[C@H](C/C(C)=C/C(=O)O)[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C22H34O4/c1-14(13-20(24)25)12-19(26-17(4)23)22(6)16(3)10-11-21(5)15(2)8-7-9-18(21)22/h8,13,16,18-19H,7,9-12H2,1-6H3,(H,24,25)/b14-13+/t16-,18+,19-,21+,22+/m1/s1
InChIKeyQMNGBVSRMNPSBB-WHCNRNLASA-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,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
The IUPAC name of (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid (CID 11349010) is (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid.
What is the SMILES notation for (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
The canonical SMILES for (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid is CC(=O)O[C@H](C/C(C)=C/C(=O)O)[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
The InChIKey is QMNGBVSRMNPSBB-WHCNRNLASA-N. The full InChI is InChI=1S/C22H34O4/c1-14(13-20(24)25)12-19(26-17(4)23)22(6)16(3)10-11-21(5)15(2)8-7-9-18(21)22/h8,13,16,18-19H,7,9-12H2,1-6H3,(H,24,25)/b14-13+/t16-,18+,19-,21+,22+/m1/s1.
What are the key properties of (E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
(E,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-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,5R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid is sourced from PubChem (CID 11349010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).