[8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C24H38O6 — CID 70878100

IUPAC[8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(C)=O)C21
InChIInChI=1S/C24H38O6/c1-5-14(2)24(29)30-22-13-20(28)11-17-7-6-15(3)21(23(17)22)9-8-18(26)12-19(27)10-16(4)25/h6-7,11,14-15,18-23,26-28H,5,8-10,12-13H2,1-4H3
InChIKeyZUXSMHAAFWEASR-UHFFFAOYSA-N
MW422.56 g/mol
LogP2.94
Rot. Bonds10

About [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 70878100) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID70878100
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(C)=O)C21
InChIInChI=1S/C24H38O6/c1-5-14(2)24(29)30-22-13-20(28)11-17-7-6-15(3)21(23(17)22)9-8-18(26)12-19(27)10-16(4)25/h6-7,11,14-15,18-23,26-28H,5,8-10,12-13H2,1-4H3
InChIKeyZUXSMHAAFWEASR-UHFFFAOYSA-N
XLogP2.94
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 70878100) is [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(C)=O)C21.
What is the InChIKey of [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is ZUXSMHAAFWEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6/c1-5-14(2)24(29)30-22-13-20(28)11-17-7-6-15(3)21(23(17)22)9-8-18(26)12-19(27)10-16(4)25/h6-7,11,14-15,18-23,26-28H,5,8-10,12-13H2,1-4H3.
What are the key properties of [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 422.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,5-dihydroxy-7-oxooctyl)-3-hydroxy-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 70878100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).