[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate

C26H33NO5 — CID 75597846

IUPAC[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)Cc1c(OC(C)=O)c(OC(C)=O)cc2ncoc12
InChIInChI=1S/C26H33NO5/c1-15-8-7-9-22-25(15,5)11-10-16(2)26(22,6)13-19-23-20(27-14-30-23)12-21(31-17(3)28)24(19)32-18(4)29/h12,14,16,22H,1,7-11,13H2,2-6H3
InChIKeyLBTUMRYFDFRELU-UHFFFAOYSA-N
MW439.55 g/mol
LogP6.02
Rot. Bonds4

About [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate

[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate (PubChem CID 75597846) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate.

Molecular Properties

Compound Name[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate
PubChem CID75597846
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate
SMILESC=C1CCCC2C1(C)CCC(C)C2(C)Cc1c(OC(C)=O)c(OC(C)=O)cc2ncoc12
InChIInChI=1S/C26H33NO5/c1-15-8-7-9-22-25(15,5)11-10-16(2)26(22,6)13-19-23-20(27-14-30-23)12-21(31-17(3)28)24(19)32-18(4)29/h12,14,16,22H,1,7-11,13H2,2-6H3
InChIKeyLBTUMRYFDFRELU-UHFFFAOYSA-N
XLogP6.02
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate?
The IUPAC name of [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate (CID 75597846) is [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate.
What is the SMILES notation for [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate?
The canonical SMILES for [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate is C=C1CCCC2C1(C)CCC(C)C2(C)Cc1c(OC(C)=O)c(OC(C)=O)cc2ncoc12.
What is the InChIKey of [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate?
The InChIKey is LBTUMRYFDFRELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-15-8-7-9-22-25(15,5)11-10-16(2)26(22,6)13-19-23-20(27-14-30-23)12-21(31-17(3)28)24(19)32-18(4)29/h12,14,16,22H,1,7-11,13H2,2-6H3.
What are the key properties of [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate?
[6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate has a molecular weight of 439.55 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyloxy-7-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]-1,3-benzoxazol-5-yl] acetate is sourced from PubChem (CID 75597846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).