(7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C18H28O2 — CID 22816085

IUPAC(7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CCCC1=C2CCC(OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C18H28O2/c1-6-7-8-13-14-9-10-16(20-17(2,3)4)18(14,5)12-11-15(13)19/h6,16H,1,7-12H2,2-5H3/t16?,18-/m0/s1
InChIKeyMMYSNPLUEHJWQU-DAFXYXGESA-N
MW276.42 g/mol
LogP4.60
Rot. Bonds4

About (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22816085) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22816085
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CCCC1=C2CCC(OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C18H28O2/c1-6-7-8-13-14-9-10-16(20-17(2,3)4)18(14,5)12-11-15(13)19/h6,16H,1,7-12H2,2-5H3/t16?,18-/m0/s1
InChIKeyMMYSNPLUEHJWQU-DAFXYXGESA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.60
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 (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22816085) is (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is C=CCCC1=C2CCC(OC(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is MMYSNPLUEHJWQU-DAFXYXGESA-N. The full InChI is InChI=1S/C18H28O2/c1-6-7-8-13-14-9-10-16(20-17(2,3)4)18(14,5)12-11-15(13)19/h6,16H,1,7-12H2,2-5H3/t16?,18-/m0/s1.
What are the key properties of (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 276.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4-but-3-enyl-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22816085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).