[8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C24H38O4 — CID 54052594

IUPAC[8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CCO3)C21
InChIInChI=1S/C24H38O4/c1-5-16(3)24(26)28-22-13-15(2)12-18-7-6-17(4)21(23(18)22)9-8-20-14-19(25)10-11-27-20/h6-7,12,15-17,19-23,25H,5,8-11,13-14H2,1-4H3
InChIKeyLTYULWLPJLLPRS-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.67
Rot. Bonds6

About [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 54052594) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID54052594
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CCO3)C21
InChIInChI=1S/C24H38O4/c1-5-16(3)24(26)28-22-13-15(2)12-18-7-6-17(4)21(23(18)22)9-8-20-14-19(25)10-11-27-20/h6-7,12,15-17,19-23,25H,5,8-11,13-14H2,1-4H3
InChIKeyLTYULWLPJLLPRS-UHFFFAOYSA-N
XLogP4.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 54052594) is [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CCO3)C21.
What is the InChIKey of [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is LTYULWLPJLLPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-16(3)24(26)28-22-13-15(2)12-18-7-6-17(4)21(23(18)22)9-8-20-14-19(25)10-11-27-20/h6-7,12,15-17,19-23,25H,5,8-11,13-14H2,1-4H3.
What are the key properties of [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 390.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(4-hydroxyoxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 54052594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).