[(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate

C23H32O4 — CID 10809310

IUPAC[(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O4/c1-6-7-8-9-10-12-19(25)27-18-15-17(2)23(26,16-24)22(5)14-11-13-21(3,4)20(18)22/h6-10,12,15-16,18,20,26H,11,13-14H2,1-5H3/b7-6+,9-8+,12-10+/t18-,20+,22+,23-/m1/s1
InChIKeyALVYBTWHEPTWPX-FFPWONIBSA-N
MW372.51 g/mol
LogP4.31
Rot. Bonds5

About [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate

[(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate (PubChem CID 10809310) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate.

Molecular Properties

Compound Name[(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate
PubChem CID10809310
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name[(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O4/c1-6-7-8-9-10-12-19(25)27-18-15-17(2)23(26,16-24)22(5)14-11-13-21(3,4)20(18)22/h6-10,12,15-16,18,20,26H,11,13-14H2,1-5H3/b7-6+,9-8+,12-10+/t18-,20+,22+,23-/m1/s1
InChIKeyALVYBTWHEPTWPX-FFPWONIBSA-N
XLogP4.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
The IUPAC name of [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate (CID 10809310) is [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate.
What is the SMILES notation for [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
The canonical SMILES for [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate is C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
The InChIKey is ALVYBTWHEPTWPX-FFPWONIBSA-N. The full InChI is InChI=1S/C23H32O4/c1-6-7-8-9-10-12-19(25)27-18-15-17(2)23(26,16-24)22(5)14-11-13-21(3,4)20(18)22/h6-10,12,15-16,18,20,26H,11,13-14H2,1-5H3/b7-6+,9-8+,12-10+/t18-,20+,22+,23-/m1/s1.
What are the key properties of [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate?
[(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate has a molecular weight of 372.51 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,4aS,8aS)-4-formyl-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate is sourced from PubChem (CID 10809310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).