[(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate

C14H20O4 — CID 134889830

IUPAC[(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate
SMILESCC(=O)OC1C=C2CC[C@H](OC(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C14H20O4/c1-9(15)17-12-6-7-14(3)11(8-12)4-5-13(14)18-10(2)16/h8,12-13H,4-7H2,1-3H3/t12?,13-,14-/m0/s1
InChIKeyHGMNELILOJXCEK-TTZKSVMKSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds2

About [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate

[(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate (PubChem CID 134889830) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate.

Molecular Properties

Compound Name[(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate
PubChem CID134889830
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name[(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate
SMILESCC(=O)OC1C=C2CC[C@H](OC(C)=O)[C@@]2(C)CC1
InChIInChI=1S/C14H20O4/c1-9(15)17-12-6-7-14(3)11(8-12)4-5-13(14)18-10(2)16/h8,12-13H,4-7H2,1-3H3/t12?,13-,14-/m0/s1
InChIKeyHGMNELILOJXCEK-TTZKSVMKSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate?
The IUPAC name of [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate (CID 134889830) is [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate.
What is the SMILES notation for [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate?
The canonical SMILES for [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate is CC(=O)OC1C=C2CC[C@H](OC(C)=O)[C@@]2(C)CC1.
What is the InChIKey of [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate?
The InChIKey is HGMNELILOJXCEK-TTZKSVMKSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)17-12-6-7-14(3)11(8-12)4-5-13(14)18-10(2)16/h8,12-13H,4-7H2,1-3H3/t12?,13-,14-/m0/s1.
What are the key properties of [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate?
[(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate has a molecular weight of 252.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7aS)-1-acetyloxy-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-yl] acetate is sourced from PubChem (CID 134889830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).