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

C16H22O2 — CID 134855014

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

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

(3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one (PubChem CID 134855014) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one.

Molecular Properties

Compound Name(3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one
PubChem CID134855014
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one
SMILESCOC1=C2C(C)=CC(=O)C[C@]2(C)C(C(C)C)=C1C
InChIInChI=1S/C16H22O2/c1-9(2)13-11(4)15(18-6)14-10(3)7-12(17)8-16(13,14)5/h7,9H,8H2,1-6H3/t16-/m1/s1
InChIKeyMXZLKUCZGCRYBH-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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Related Compounds

methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,4,6,6-tetramethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 9928019
methyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-4-prop-2-enylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 10021965
Methyl-4-oxoretinoate
CID 10381862
methyl (2E,4E,6E,8E)-9-(4-ethyl-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 19891745
methyl (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]penta-2,4-dienoate
CID 162886614
3,5-Cyclohexadiene-1,2-dione, 3,6-bis(1,1-dimethylethyl)-4-methoxy-
CID 1897991
1-methoxy-3-[(E)-1-methoxyprop-1-en-2-yl]-3a,7-dimethyl-2-trimethylsilyl-4H-inden-5-one
CID 11110382
3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one
CID 134855042
(8R,19S)-10,21-dimethoxy-8,19-dimethyltricyclo[17.3.1.18,12]tetracosa-1(22),9,11,20-tetraene-23,24-dione
CID 139039096
4,4a,8-trimethyl-3,5-dihydro-2H-indeno[1,2-b]furan-6-one
CID 10998436
5,5a,9-Trimethyl-3,4,5a,6-tetrahydroindeno[1,2-b]pyran-7(2H)-one
CID 71446239
2,3-diethyl-1-methoxy-3a,7-dimethyl-4H-inden-5-one
CID 85701964

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one?
The IUPAC name of (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one (CID 134855014) is (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one.
What is the SMILES notation for (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one?
The canonical SMILES for (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one is COC1=C2C(C)=CC(=O)C[C@]2(C)C(C(C)C)=C1C.
What is the InChIKey of (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one?
The InChIKey is MXZLKUCZGCRYBH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22O2/c1-9(2)13-11(4)15(18-6)14-10(3)7-12(17)8-16(13,14)5/h7,9H,8H2,1-6H3/t16-/m1/s1.
What are the key properties of (3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one?
(3aR)-1-methoxy-2,3a,7-trimethyl-3-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-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one is sourced from PubChem (CID 134855014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).