(Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid

C22H34O4 — CID 177496410

IUPAC(Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
SMILESCC(=O)O[C@H](C/C(C)=C\C(=O)O)[C@H]1[C@H](C)CC=C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C22H34O4/c1-14(13-19(24)25)12-17(26-16(3)23)20-15(2)8-9-18-21(4,5)10-7-11-22(18,20)6/h9,13,15,17,20H,7-8,10-12H2,1-6H3,(H,24,25)/b14-13-/t15-,17-,20-,22+/m1/s1
InChIKeyQHHUZWKNDYIHJE-KZRLBQCVSA-N
MW362.51 g/mol
LogP5.14
Rot. Bonds5

About (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid

(Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid (PubChem CID 177496410) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
PubChem CID177496410
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid
SMILESCC(=O)O[C@H](C/C(C)=C\C(=O)O)[C@H]1[C@H](C)CC=C2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C22H34O4/c1-14(13-19(24)25)12-17(26-16(3)23)20-15(2)8-9-18-21(4,5)10-7-11-22(18,20)6/h9,13,15,17,20H,7-8,10-12H2,1-6H3,(H,24,25)/b14-13-/t15-,17-,20-,22+/m1/s1
InChIKeyQHHUZWKNDYIHJE-KZRLBQCVSA-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'}

Analyze (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid with MolForge

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Related Compounds

1,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 91239779
(1S,2R,10R,11S)-15,16-dimethoxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-7,13,15,17-tetraene
CID 54590742
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
CID 68532501
[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] benzoate
CID 73353788
methyl (3R)-3-[(1R,2R)-2-[2-[(6S,8aR)-6-acetyloxy-2,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-methylcyclopentyl]butanoate
CID 166720246
methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
CID 71520817
1,2,5,5,8a-pentamethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-ol
CID 585258
(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid
CID 71519907
(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 162977262

Frequently Asked Questions

What is the IUPAC name of (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
The IUPAC name of (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid (CID 177496410) is (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid.
What is the SMILES notation for (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
The canonical SMILES for (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid is CC(=O)O[C@H](C/C(C)=C\C(=O)O)[C@H]1[C@H](C)CC=C2C(C)(C)CCC[C@@]21C.
What is the InChIKey of (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
The InChIKey is QHHUZWKNDYIHJE-KZRLBQCVSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(13-19(24)25)12-17(26-16(3)23)20-15(2)8-9-18-21(4,5)10-7-11-22(18,20)6/h9,13,15,17,20H,7-8,10-12H2,1-6H3,(H,24,25)/b14-13-/t15-,17-,20-,22+/m1/s1.
What are the key properties of (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid?
(Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-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 (Z,5R)-5-[(1S,2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,6,7,8-hexahydronaphthalen-1-yl]-5-acetyloxy-3-methylpent-2-enoic acid is sourced from PubChem (CID 177496410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).