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

C17H22O3 — CID 134855051

IUPAC(3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one
SMILESCOC=C(C)C1=C(C)C(OC)=C2C(C)=CC(=O)C[C@]12C
InChIInChI=1S/C17H22O3/c1-10-7-13(18)8-17(4)14(11(2)9-19-5)12(3)16(20-6)15(10)17/h7,9H,8H2,1-6H3/t17-/m1/s1
InChIKeyIPIOLFVPCRLIEE-QGZVFWFLSA-N
MW274.36 g/mol
LogP3.69
Rot. Bonds3

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

(3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one (PubChem CID 134855051) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one.

Molecular Properties

Compound Name(3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one
PubChem CID134855051
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one
SMILESCOC=C(C)C1=C(C)C(OC)=C2C(C)=CC(=O)C[C@]12C
InChIInChI=1S/C17H22O3/c1-10-7-13(18)8-17(4)14(11(2)9-19-5)12(3)16(20-6)15(10)17/h7,9H,8H2,1-6H3/t17-/m1/s1
InChIKeyIPIOLFVPCRLIEE-QGZVFWFLSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-tert-Butyl-5-methoxy-1,2-benzoquinone
CID 134523
(3aR)-1-methoxy-2,3a,7-trimethyl-3-propan-2-yl-4H-inden-5-one
CID 134855014
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
1-methoxy-3-[(E)-1-methoxyprop-1-en-2-yl]-3a,7-dimethyl-2-trimethylsilyl-4H-inden-5-one
CID 11110382
4,5a,9-trimethyl-3,6-dihydro-2H-benzo[g][1]benzofuran-5,7-dione
CID 11746865
3-(1-Butoxyvinyl)-5,5-dimethylcyclohex-2-enone
CID 34178725
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
6,6a,10-Trimethyl-2,3,5,7-tetrahydroindeno[1,2-e][1,4]dioxepin-8-one
CID 102146679
(3aR)-1-methoxy-3,3a,7-trimethyl-2-propan-2-yl-4H-inden-5-one
CID 134855066

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one?
The IUPAC name of (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one (CID 134855051) is (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one.
What is the SMILES notation for (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one?
The canonical SMILES for (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one is COC=C(C)C1=C(C)C(OC)=C2C(C)=CC(=O)C[C@]12C.
What is the InChIKey of (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one?
The InChIKey is IPIOLFVPCRLIEE-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22O3/c1-10-7-13(18)8-17(4)14(11(2)9-19-5)12(3)16(20-6)15(10)17/h7,9H,8H2,1-6H3/t17-/m1/s1.
What are the key properties of (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one?
(3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one has a molecular weight of 274.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-methoxy-3-(1-methoxyprop-1-en-2-yl)-2,3a,7-trimethyl-4H-inden-5-one is sourced from PubChem (CID 134855051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).