2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid

C17H22O5 — CID 164622067

IUPAC2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O5/c1-9(16(20)21)12-7-13-10(2)14(19)5-6-17(13,4)15(8-12)22-11(3)18/h12,15H,1,5-8H2,2-4H3,(H,20,21)/t12-,15-,17-/m0/s1
InChIKeyLIOGQUCDLZRXKH-NUTKFTJISA-N
MW306.36 g/mol
LogP2.65
Rot. Bonds3

About 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid

2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 164622067) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID164622067
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O5/c1-9(16(20)21)12-7-13-10(2)14(19)5-6-17(13,4)15(8-12)22-11(3)18/h12,15H,1,5-8H2,2-4H3,(H,20,21)/t12-,15-,17-/m0/s1
InChIKeyLIOGQUCDLZRXKH-NUTKFTJISA-N
XLogP2.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

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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
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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
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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 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) is 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is LIOGQUCDLZRXKH-NUTKFTJISA-N. The full InChI is InChI=1S/C17H22O5/c1-9(16(20)21)12-7-13-10(2)14(19)5-6-17(13,4)15(8-12)22-11(3)18/h12,15H,1,5-8H2,2-4H3,(H,20,21)/t12-,15-,17-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid?
2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,4aS)-4-acetyloxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 164622067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).