7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid

C15H24O5 — CID 162915930

IUPAC7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid
SMILESCC1CC(O)C2C(C)(C)CC(C)(C(=O)O)C2(O)C1C=O
InChIInChI=1S/C15H24O5/c1-8-5-10(17)11-13(2,3)7-14(4,12(18)19)15(11,20)9(8)6-16/h6,8-11,17,20H,5,7H2,1-4H3,(H,18,19)
InChIKeyVBXAFEYVTZXMPM-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.07
Rot. Bonds2

About 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid

7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid (PubChem CID 162915930) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid.

Molecular Properties

Compound Name7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid
PubChem CID162915930
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid
SMILESCC1CC(O)C2C(C)(C)CC(C)(C(=O)O)C2(O)C1C=O
InChIInChI=1S/C15H24O5/c1-8-5-10(17)11-13(2,3)7-14(4,12(18)19)15(11,20)9(8)6-16/h6,8-11,17,20H,5,7H2,1-4H3,(H,18,19)
InChIKeyVBXAFEYVTZXMPM-UHFFFAOYSA-N
XLogP1.07
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.07
H-Bond Donors ≤ 53
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 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid?
The IUPAC name of 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid (CID 162915930) is 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid.
What is the SMILES notation for 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid?
The canonical SMILES for 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid is CC1CC(O)C2C(C)(C)CC(C)(C(=O)O)C2(O)C1C=O.
What is the InChIKey of 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid?
The InChIKey is VBXAFEYVTZXMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-8-5-10(17)11-13(2,3)7-14(4,12(18)19)15(11,20)9(8)6-16/h6,8-11,17,20H,5,7H2,1-4H3,(H,18,19).
What are the key properties of 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid?
7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-formyl-4,7a-dihydroxy-1,3,3,6-tetramethyl-2,3a,4,5,6,7-hexahydroindene-1-carboxylic acid is sourced from PubChem (CID 162915930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).