2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C17H24O4 — CID 15699274

IUPAC2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CCC2=CCC[C@H](COC(C)=O)[C@@]2(C)C1
InChIInChI=1S/C17H24O4/c1-11(16(19)20)13-7-8-14-5-4-6-15(10-21-12(2)18)17(14,3)9-13/h5,13,15H,1,4,6-10H2,2-3H3,(H,19,20)/t13-,15-,17+/m1/s1
InChIKeyXBXNVMMUJKUYHT-UNEWFSDZSA-N
MW292.38 g/mol
LogP3.33
Rot. Bonds4

About 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 15699274) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID15699274
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@@H]1CCC2=CCC[C@H](COC(C)=O)[C@@]2(C)C1
InChIInChI=1S/C17H24O4/c1-11(16(19)20)13-7-8-14-5-4-6-15(10-21-12(2)18)17(14,3)9-13/h5,13,15H,1,4,6-10H2,2-3H3,(H,19,20)/t13-,15-,17+/m1/s1
InChIKeyXBXNVMMUJKUYHT-UNEWFSDZSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.33
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

2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 162860371
2-(8,8a-dimethyl-7-oxo-1,2,3,4,6,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 162952903
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
2-(7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 163036958
[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]methyl acetate
CID 101036086
2-(8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14705650
(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl acetate
CID 101240124
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
[3-(acetyloxymethyl)-5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pent-2-enyl] acetate
CID 163034449
[(7R)-7-methyl-4-methylidene-1-oxaspiro[2.5]octan-2-yl]methyl acetate
CID 54377646
6-oxaspiro[2.5]octan-2-ylmethyl acetate
CID 131042123

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 15699274) is 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@@H]1CCC2=CCC[C@H](COC(C)=O)[C@@]2(C)C1.
What is the InChIKey of 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is XBXNVMMUJKUYHT-UNEWFSDZSA-N. The full InChI is InChI=1S/C17H24O4/c1-11(16(19)20)13-7-8-14-5-4-6-15(10-21-12(2)18)17(14,3)9-13/h5,13,15H,1,4,6-10H2,2-3H3,(H,19,20)/t13-,15-,17+/m1/s1.
What are the key properties of 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 15699274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).