2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid

C17H22O4 — CID 134831212

IUPAC2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC=C(C)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@H]21
InChIInChI=1S/C17H22O4/c1-9-5-6-13(11(3)17(19)20)15-7-10(2)16(8-14(9)15)21-12(4)18/h5,7,13-16H,3,6,8H2,1-2,4H3,(H,19,20)/t13-,14+,15-,16-/m0/s1
InChIKeyJSWWHFZVXZYITP-FZKCQIBNSA-N
MW290.36 g/mol
LogP3.11
Rot. Bonds3

About 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid

2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid (PubChem CID 134831212) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
PubChem CID134831212
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CC=C(C)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@H]21
InChIInChI=1S/C17H22O4/c1-9-5-6-13(11(3)17(19)20)15-7-10(2)16(8-14(9)15)21-12(4)18/h5,7,13-16H,3,6,8H2,1-2,4H3,(H,19,20)/t13-,14+,15-,16-/m0/s1
InChIKeyJSWWHFZVXZYITP-FZKCQIBNSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.11
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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Related Compounds

Inulicin
CID 75528891
16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid
CID 45359949
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
CID 45359950
(1S,4aR,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalene-1-carboxylic acid
CID 14806212
Pinusolidic Acid
CID 25880646
Neotussilagolactone
CID 131751132
Hydroxyisonobilin
CID 6438562
(3aS,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7-hydroxy-10-methyl-3,6-bis(methylene)cyclodeca(b)furan-2(3H)-one
CID 5281428
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137633493
[(3aR,4S,7S,9R,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 137646184
[(3aR,4S,7S,9S,10Z,11aS)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 137650208
[(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 44421658

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
The IUPAC name of 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid (CID 134831212) is 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CC=C(C)[C@H]2C[C@H](OC(C)=O)C(C)=C[C@H]21.
What is the InChIKey of 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
The InChIKey is JSWWHFZVXZYITP-FZKCQIBNSA-N. The full InChI is InChI=1S/C17H22O4/c1-9-5-6-13(11(3)17(19)20)15-7-10(2)16(8-14(9)15)21-12(4)18/h5,7,13-16H,3,6,8H2,1-2,4H3,(H,19,20)/t13-,14+,15-,16-/m0/s1.
What are the key properties of 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid?
2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoic acid is sourced from PubChem (CID 134831212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).