(1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one

C14H22O2 — CID 135061755

IUPAC(1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCOC1=C2CCCC[C@H]2[C@@H](C(C)(C)C)C1=O
InChIInChI=1S/C14H22O2/c1-14(2,3)11-9-7-5-6-8-10(9)13(16-4)12(11)15/h9,11H,5-8H2,1-4H3/t9-,11-/m1/s1
InChIKeyQFBSVSJZFNKNAV-MWLCHTKSSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds1

About (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one

(1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 135061755) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID135061755
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCOC1=C2CCCC[C@H]2[C@@H](C(C)(C)C)C1=O
InChIInChI=1S/C14H22O2/c1-14(2,3)11-9-7-5-6-8-10(9)13(16-4)12(11)15/h9,11H,5-8H2,1-4H3/t9-,11-/m1/s1
InChIKeyQFBSVSJZFNKNAV-MWLCHTKSSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one (CID 135061755) is (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one is COC1=C2CCCC[C@H]2[C@@H](C(C)(C)C)C1=O.
What is the InChIKey of (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is QFBSVSJZFNKNAV-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(2,3)11-9-7-5-6-8-10(9)13(16-4)12(11)15/h9,11H,5-8H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one?
(1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7aS)-1-tert-butyl-3-methoxy-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 135061755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).