2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C19H28O5 — CID 164619740

IUPAC2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)[C@H](OCC)CC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C19H28O5/c1-6-23-16-7-8-19(5)15(12(16)3)9-14(11(2)18(21)22)10-17(19)24-13(4)20/h14,16-17H,2,6-10H2,1,3-5H3,(H,21,22)/t14-,16+,17-,19-/m0/s1
InChIKeyKPCSDHNDDKDJMA-RUENVJTFSA-N
MW336.43 g/mol
LogP3.49
Rot. Bonds5

About 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 164619740) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID164619740
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)[C@H](OCC)CC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C19H28O5/c1-6-23-16-7-8-19(5)15(12(16)3)9-14(11(2)18(21)22)10-17(19)24-13(4)20/h14,16-17H,2,6-10H2,1,3-5H3,(H,21,22)/t14-,16+,17-,19-/m0/s1
InChIKeyKPCSDHNDDKDJMA-RUENVJTFSA-N
XLogP3.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,5aS,7S,9bR)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-7-yl] acetate
CID 14589094
[(1R,2R,4S,7S,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145967005
2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 13855811
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14527143
4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]ethyl]-2H-furan-5-one
CID 71492248
Cichoriolide A
CID 11459313
2-[4a-Methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 51136452
(1S,4R,7S,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
CID 6531515
[(1R,2R,4R,7S,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 145978737
[(1R,2S,4R,8aR)-4-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11782536
4-[2-[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 51040815
2-[(2S,4S,4aS,7R)-4-acetyloxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 10357920

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 164619740) is 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC2=C(C)[C@H](OCC)CC[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is KPCSDHNDDKDJMA-RUENVJTFSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-23-16-7-8-19(5)15(12(16)3)9-14(11(2)18(21)22)10-17(19)24-13(4)20/h14,16-17H,2,6-10H2,1,3-5H3,(H,21,22)/t14-,16+,17-,19-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 336.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,4aS,7R)-4-acetyloxy-7-ethoxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 164619740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).