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

C26H42O7 — CID 163012287

IUPAC[3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
SMILESCC(=O)OCCC(CCC1(C)C(C)C(O)CC2(C)C(COC(C)=O)=CCCC21)COC(C)=O
InChIInChI=1S/C26H42O7/c1-17-23(30)14-26(6)22(16-33-20(4)29)8-7-9-24(26)25(17,5)12-10-21(15-32-19(3)28)11-13-31-18(2)27/h8,17,21,23-24,30H,7,9-16H2,1-6H3
InChIKeyVZXCGGGUOOICDE-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.21
Rot. Bonds10

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

[3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate (PubChem CID 163012287) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
PubChem CID163012287
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Name[3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate
SMILESCC(=O)OCCC(CCC1(C)C(C)C(O)CC2(C)C(COC(C)=O)=CCCC21)COC(C)=O
InChIInChI=1S/C26H42O7/c1-17-23(30)14-26(6)22(16-33-20(4)29)8-7-9-24(26)25(17,5)12-10-21(15-32-19(3)28)11-13-31-18(2)27/h8,17,21,23-24,30H,7,9-16H2,1-6H3
InChIKeyVZXCGGGUOOICDE-UHFFFAOYSA-N
XLogP4.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
The IUPAC name of [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate (CID 163012287) is [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-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-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
The canonical SMILES for [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate is CC(=O)OCCC(CCC1(C)C(C)C(O)CC2(C)C(COC(C)=O)=CCCC21)COC(C)=O.
What is the InChIKey of [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
The InChIKey is VZXCGGGUOOICDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O7/c1-17-23(30)14-26(6)22(16-33-20(4)29)8-7-9-24(26)25(17,5)12-10-21(15-32-19(3)28)11-13-31-18(2)27/h8,17,21,23-24,30H,7,9-16H2,1-6H3.
What are the key properties of [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate?
[3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate has a molecular weight of 466.62 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-5-[5-(acetyloxymethyl)-3-hydroxy-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]pentyl] acetate is sourced from PubChem (CID 163012287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).