[8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C24H40O4 — CID 20697410

IUPAC[8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(O)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)CC)C21
InChIInChI=1S/C24H40O4/c1-6-16(4)24(27)28-22-13-15(3)12-18-9-8-17(5)21(23(18)22)11-10-20(26)14-19(25)7-2/h8-9,12,15-17,19-23,25-26H,6-7,10-11,13-14H2,1-5H3
InChIKeyCZMXZZSSZDSKAD-UHFFFAOYSA-N
MW392.58 g/mol
LogP4.65
Rot. Bonds9

About [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 20697410) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID20697410
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name[8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(O)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)CC)C21
InChIInChI=1S/C24H40O4/c1-6-16(4)24(27)28-22-13-15(3)12-18-9-8-17(5)21(23(18)22)11-10-20(26)14-19(25)7-2/h8-9,12,15-17,19-23,25-26H,6-7,10-11,13-14H2,1-5H3
InChIKeyCZMXZZSSZDSKAD-UHFFFAOYSA-N
XLogP4.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 20697410) is [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(O)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)CC)C21.
What is the InChIKey of [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is CZMXZZSSZDSKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-6-16(4)24(27)28-22-13-15(3)12-18-9-8-17(5)21(23(18)22)11-10-20(26)14-19(25)7-2/h8-9,12,15-17,19-23,25-26H,6-7,10-11,13-14H2,1-5H3.
What are the key properties of [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 392.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,5-dihydroxyheptyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 20697410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).