5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde

C23H30O5 — CID 162960106

IUPAC5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde
SMILESCC1=CCC2(CC1)Cc1c(O)c(C=O)c(O)c(C(=O)CC(C)C)c1OC2(C)C
InChIInChI=1S/C23H30O5/c1-13(2)10-17(25)18-20(27)16(12-24)19(26)15-11-23(8-6-14(3)7-9-23)22(4,5)28-21(15)18/h6,12-13,26-27H,7-11H2,1-5H3
InChIKeyUTQZAZCYMKJKLX-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.97
Rot. Bonds4

About 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde

5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde (PubChem CID 162960106) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde.

Molecular Properties

Compound Name5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde
PubChem CID162960106
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde
SMILESCC1=CCC2(CC1)Cc1c(O)c(C=O)c(O)c(C(=O)CC(C)C)c1OC2(C)C
InChIInChI=1S/C23H30O5/c1-13(2)10-17(25)18-20(27)16(12-24)19(26)15-11-23(8-6-14(3)7-9-23)22(4,5)28-21(15)18/h6,12-13,26-27H,7-11H2,1-5H3
InChIKeyUTQZAZCYMKJKLX-UHFFFAOYSA-N
XLogP4.97
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde?
The IUPAC name of 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde (CID 162960106) is 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde.
What is the SMILES notation for 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde?
The canonical SMILES for 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde is CC1=CCC2(CC1)Cc1c(O)c(C=O)c(O)c(C(=O)CC(C)C)c1OC2(C)C.
What is the InChIKey of 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde?
The InChIKey is UTQZAZCYMKJKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(2)10-17(25)18-20(27)16(12-24)19(26)15-11-23(8-6-14(3)7-9-23)22(4,5)28-21(15)18/h6,12-13,26-27H,7-11H2,1-5H3.
What are the key properties of 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde?
5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde has a molecular weight of 386.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-1',2,2-trimethyl-8-(3-methylbutanoyl)spiro[4H-chromene-3,4'-cyclohexene]-6-carbaldehyde is sourced from PubChem (CID 162960106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).