[(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate

C17H28O2 — CID 162920601

IUPAC[(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate
SMILESCC(=O)O[C@@H]1C(C(C)C)=C2CC[C@@H](C)[C@@H]2CC1(C)C
InChIInChI=1S/C17H28O2/c1-10(2)15-13-8-7-11(3)14(13)9-17(5,6)16(15)19-12(4)18/h10-11,14,16H,7-9H2,1-6H3/t11-,14+,16-/m1/s1
InChIKeyCUSVAEBRYUBFQZ-DIOULYMOSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds2

About [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate

[(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate (PubChem CID 162920601) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate
PubChem CID162920601
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate
SMILESCC(=O)O[C@@H]1C(C(C)C)=C2CC[C@@H](C)[C@@H]2CC1(C)C
InChIInChI=1S/C17H28O2/c1-10(2)15-13-8-7-11(3)14(13)9-17(5,6)16(15)19-12(4)18/h10-11,14,16H,7-9H2,1-6H3/t11-,14+,16-/m1/s1
InChIKeyCUSVAEBRYUBFQZ-DIOULYMOSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate?
The IUPAC name of [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate (CID 162920601) is [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate.
What is the SMILES notation for [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate?
The canonical SMILES for [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate is CC(=O)O[C@@H]1C(C(C)C)=C2CC[C@@H](C)[C@@H]2CC1(C)C.
What is the InChIKey of [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate?
The InChIKey is CUSVAEBRYUBFQZ-DIOULYMOSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)15-13-8-7-11(3)14(13)9-17(5,6)16(15)19-12(4)18/h10-11,14,16H,7-9H2,1-6H3/t11-,14+,16-/m1/s1.
What are the key properties of [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate?
[(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7aS)-1,6,6-trimethyl-4-propan-2-yl-1,2,3,5,7,7a-hexahydroinden-5-yl] acetate is sourced from PubChem (CID 162920601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).