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

C17H22O4 — CID 164623663

IUPAC2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O4/c1-10-6-5-7-17(4)14(10)8-13(11(2)16(19)20)9-15(17)21-12(3)18/h6,8,13,15H,2,5,7,9H2,1,3-4H3,(H,19,20)/t13-,15-,17-/m0/s1
InChIKeyMARGYMKDZWIMOH-QRTARXTBSA-N
MW290.36 g/mol
LogP3.25
Rot. Bonds3

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

2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 164623663) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID164623663
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O4/c1-10-6-5-7-17(4)14(10)8-13(11(2)16(19)20)9-15(17)21-12(3)18/h6,8,13,15H,2,5,7,9H2,1,3-4H3,(H,19,20)/t13-,15-,17-/m0/s1
InChIKeyMARGYMKDZWIMOH-QRTARXTBSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 64718
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
3'-Hydroxysimvastatin
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sodium (3S)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2,8a-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 44347132
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CID 157787
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
2-[(2S,4S,4aS)-4-acetyloxy-8-(hydroxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 10470524
(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid
CID 164617150
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
2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 164622067
2-[(2R,4S,4aS)-4-hydroxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid
CID 164622218
2-[(2S,4S,4aS,7S)-4-acetyloxy-7-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 164622919

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid (CID 164623663) is 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1C=C2C(C)=CCC[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is MARGYMKDZWIMOH-QRTARXTBSA-N. The full InChI is InChI=1S/C17H22O4/c1-10-6-5-7-17(4)14(10)8-13(11(2)16(19)20)9-15(17)21-12(3)18/h6,8,13,15H,2,5,7,9H2,1,3-4H3,(H,19,20)/t13-,15-,17-/m0/s1.
What are the key properties of 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,4aS)-4-acetyloxy-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 164623663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).