[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate

C24H40O5 — CID 163029409

IUPAC[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
SMILESCC(=O)OCCC(CCC1(C)C(C)CCC2(C)C(CO)=CCCC21)COC(C)=O
InChIInChI=1S/C24H40O5/c1-17-9-12-24(5)21(15-25)7-6-8-22(24)23(17,4)13-10-20(16-29-19(3)27)11-14-28-18(2)26/h7,17,20,22,25H,6,8-16H2,1-5H3
InChIKeySLOVHNWACCJKPR-UHFFFAOYSA-N
MW408.58 g/mol
LogP4.67
Rot. Bonds9

About [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate

[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate (PubChem CID 163029409) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
PubChem CID163029409
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
SMILESCC(=O)OCCC(CCC1(C)C(C)CCC2(C)C(CO)=CCCC21)COC(C)=O
InChIInChI=1S/C24H40O5/c1-17-9-12-24(5)21(15-25)7-6-8-22(24)23(17,4)13-10-20(16-29-19(3)27)11-14-28-18(2)26/h7,17,20,22,25H,6,8-16H2,1-5H3
InChIKeySLOVHNWACCJKPR-UHFFFAOYSA-N
XLogP4.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
The IUPAC name of [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate (CID 163029409) is [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
The canonical SMILES for [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate is CC(=O)OCCC(CCC1(C)C(C)CCC2(C)C(CO)=CCCC21)COC(C)=O.
What is the InChIKey of [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
The InChIKey is SLOVHNWACCJKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-17-9-12-24(5)21(15-25)7-6-8-22(24)23(17,4)13-10-20(16-29-19(3)27)11-14-28-18(2)26/h7,17,20,22,25H,6,8-16H2,1-5H3.
What are the key properties of [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
[3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate has a molecular weight of 408.58 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate is sourced from PubChem (CID 163029409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).