(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one

C16H22O2 — CID 134855066

IUPAC(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one
SMILESCOC1=C2C(C)=CC(=O)C[C@]2(C)C(C)=C1C(C)C
InChIInChI=1S/C16H22O2/c1-9(2)13-11(4)16(5)8-12(17)7-10(3)14(16)15(13)18-6/h7,9H,8H2,1-6H3/t16-/m1/s1
InChIKeyQUISFVKUHWEVHY-MRXNPFEDSA-N
MW246.35 g/mol
LogP3.80
Rot. Bonds2

About (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one

(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one (PubChem CID 134855066) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one.

Molecular Properties

Compound Name(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one
PubChem CID134855066
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one
SMILESCOC1=C2C(C)=CC(=O)C[C@]2(C)C(C)=C1C(C)C
InChIInChI=1S/C16H22O2/c1-9(2)13-11(4)16(5)8-12(17)7-10(3)14(16)15(13)18-6/h7,9H,8H2,1-6H3/t16-/m1/s1
InChIKeyQUISFVKUHWEVHY-MRXNPFEDSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one?
The IUPAC name of (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one (CID 134855066) is (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one.
What is the SMILES notation for (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one?
The canonical SMILES for (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one is COC1=C2C(C)=CC(=O)C[C@]2(C)C(C)=C1C(C)C.
What is the InChIKey of (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one?
The InChIKey is QUISFVKUHWEVHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O2/c1-9(2)13-11(4)16(5)8-12(17)7-10(3)14(16)15(13)18-6/h7,9H,8H2,1-6H3/t16-/m1/s1.
What are the key properties of (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one?
(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one has a molecular weight of 246.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one is sourced from PubChem (CID 134855066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).