2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

C15H20O4 — CID 164611802

IUPAC2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C=O)CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H20O4/c1-9(14(18)19)11-6-12-10(8-16)4-3-5-15(12,2)13(17)7-11/h8,11,13,17H,1,3-7H2,2H3,(H,18,19)/t11-,13-,15-/m0/s1
InChIKeyDKGCTCMPZOOYEO-WHOFXGATSA-N
MW264.32 g/mol
LogP2.08
Rot. Bonds3

About 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (PubChem CID 164611802) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID164611802
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1CC2=C(C=O)CCC[C@]2(C)[C@@H](O)C1
InChIInChI=1S/C15H20O4/c1-9(14(18)19)11-6-12-10(8-16)4-3-5-15(12,2)13(17)7-11/h8,11,13,17H,1,3-7H2,2H3,(H,18,19)/t11-,13-,15-/m0/s1
InChIKeyDKGCTCMPZOOYEO-WHOFXGATSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 14527143
2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 24039358
2-[(1S,2R,4S,4aR,8aR)-5-formyl-4-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 16109819
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)-4-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 164619409
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-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid (CID 164611802) is 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1CC2=C(C=O)CCC[C@]2(C)[C@@H](O)C1.
What is the InChIKey of 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
The InChIKey is DKGCTCMPZOOYEO-WHOFXGATSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(14(18)19)11-6-12-10(8-16)4-3-5-15(12,2)13(17)7-11/h8,11,13,17H,1,3-7H2,2H3,(H,18,19)/t11-,13-,15-/m0/s1.
What are the key properties of 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid?
2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,4aS)-8-formyl-4-hydroxy-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 164611802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).