(1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid

C17H24O5 — CID 15786209

IUPAC(1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C(=O)O
InChIInChI=1S/C17H24O5/c1-9-6-12(22-10(2)19)14-13(11(9)7-18)17(5,15(20)21)8-16(14,3)4/h7,9,12,14H,6,8H2,1-5H3,(H,20,21)/t9-,12+,14-,17+/m1/s1
InChIKeyWJDMOSUZDQFRMJ-QJKURVHFSA-N
MW308.37 g/mol
LogP2.59
Rot. Bonds3

About (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid

(1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid (PubChem CID 15786209) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid
PubChem CID15786209
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid
SMILESCC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C(=O)O
InChIInChI=1S/C17H24O5/c1-9-6-12(22-10(2)19)14-13(11(9)7-18)17(5,15(20)21)8-16(14,3)4/h7,9,12,14H,6,8H2,1-5H3,(H,20,21)/t9-,12+,14-,17+/m1/s1
InChIKeyWJDMOSUZDQFRMJ-QJKURVHFSA-N
XLogP2.59
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid?
The IUPAC name of (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid (CID 15786209) is (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid.
What is the SMILES notation for (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid?
The canonical SMILES for (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid is CC(=O)O[C@H]1C[C@@H](C)C(C=O)=C2[C@@H]1C(C)(C)C[C@]2(C)C(=O)O.
What is the InChIKey of (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid?
The InChIKey is WJDMOSUZDQFRMJ-QJKURVHFSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-6-12(22-10(2)19)14-13(11(9)7-18)17(5,15(20)21)8-16(14,3)4/h7,9,12,14H,6,8H2,1-5H3,(H,20,21)/t9-,12+,14-,17+/m1/s1.
What are the key properties of (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid?
(1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid has a molecular weight of 308.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid is sourced from PubChem (CID 15786209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).