(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid

C17H22O6 — CID 164617150

IUPAC(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C(=O)O)CCC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O6/c1-9(15(19)20)11-7-13-12(16(21)22)5-4-6-17(13,3)14(8-11)23-10(2)18/h11,14H,1,4-8H2,2-3H3,(H,19,20)(H,21,22)/t11-,14-,17-/m0/s1
InChIKeyYEQNDXIBZZMDLC-YLVFBTJISA-N
MW322.36 g/mol
LogP2.54
Rot. Bonds4

About (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid

(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 164617150) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID164617150
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C(=O)O)CCC[C@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C17H22O6/c1-9(15(19)20)11-7-13-12(16(21)22)5-4-6-17(13,3)14(8-11)23-10(2)18/h11,14H,1,4-8H2,2-3H3,(H,19,20)(H,21,22)/t11-,14-,17-/m0/s1
InChIKeyYEQNDXIBZZMDLC-YLVFBTJISA-N
XLogP2.54
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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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 (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid (CID 164617150) is (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid is C=C(C(=O)O)[C@H]1CC2=C(C(=O)O)CCC[C@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is YEQNDXIBZZMDLC-YLVFBTJISA-N. The full InChI is InChI=1S/C17H22O6/c1-9(15(19)20)11-7-13-12(16(21)22)5-4-6-17(13,3)14(8-11)23-10(2)18/h11,14H,1,4-8H2,2-3H3,(H,19,20)(H,21,22)/t11-,14-,17-/m0/s1.
What are the key properties of (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid?
(4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7S)-5-acetyloxy-7-(1-carboxyethenyl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 164617150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).