3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane

C21H32O6 — CID 90945064

IUPAC3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane
SMILESCC.CC(CCc1ccccc1)C(=O)OC1CC(C)(C(=O)O)CC(O)C1O
InChIInChI=1S/C19H26O6.C2H6/c1-12(8-9-13-6-4-3-5-7-13)17(22)25-15-11-19(2,18(23)24)10-14(20)16(15)21;1-2/h3-7,12,14-16,20-21H,8-11H2,1-2H3,(H,23,24);1-2H3
InChIKeyVLDDKLTXYWYSFR-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.80
Rot. Bonds6

About 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane

3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane (PubChem CID 90945064) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane.

Molecular Properties

Compound Name3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane
PubChem CID90945064
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane
SMILESCC.CC(CCc1ccccc1)C(=O)OC1CC(C)(C(=O)O)CC(O)C1O
InChIInChI=1S/C19H26O6.C2H6/c1-12(8-9-13-6-4-3-5-7-13)17(22)25-15-11-19(2,18(23)24)10-14(20)16(15)21;1-2/h3-7,12,14-16,20-21H,8-11H2,1-2H3,(H,23,24);1-2H3
InChIKeyVLDDKLTXYWYSFR-UHFFFAOYSA-N
XLogP2.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane?
The IUPAC name of 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane (CID 90945064) is 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane.
What is the SMILES notation for 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane?
The canonical SMILES for 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane is CC.CC(CCc1ccccc1)C(=O)OC1CC(C)(C(=O)O)CC(O)C1O.
What is the InChIKey of 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane?
The InChIKey is VLDDKLTXYWYSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6.C2H6/c1-12(8-9-13-6-4-3-5-7-13)17(22)25-15-11-19(2,18(23)24)10-14(20)16(15)21;1-2/h3-7,12,14-16,20-21H,8-11H2,1-2H3,(H,23,24);1-2H3.
What are the key properties of 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane?
3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane has a molecular weight of 380.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1-methyl-5-(2-methyl-4-phenylbutanoyl)oxycyclohexane-1-carboxylic acid;ethane is sourced from PubChem (CID 90945064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).