(3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one

C16H22O2 — CID 162786818

IUPAC(3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one
SMILESC[C@@H]1CCC2=C1C(=O)C=C[C@@]2(C)CC1OC1(C)C
InChIInChI=1S/C16H22O2/c1-10-5-6-11-14(10)12(17)7-8-16(11,4)9-13-15(2,3)18-13/h7-8,10,13H,5-6,9H2,1-4H3/t10-,13?,16+/m1/s1
InChIKeyBWDIECNYWVGCPL-CTMQCXFESA-N
MW246.35 g/mol
LogP3.43
Rot. Bonds2

About (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one

(3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one (PubChem CID 162786818) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one
PubChem CID162786818
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one
SMILESC[C@@H]1CCC2=C1C(=O)C=C[C@@]2(C)CC1OC1(C)C
InChIInChI=1S/C16H22O2/c1-10-5-6-11-14(10)12(17)7-8-16(11,4)9-13-15(2,3)18-13/h7-8,10,13H,5-6,9H2,1-4H3/t10-,13?,16+/m1/s1
InChIKeyBWDIECNYWVGCPL-CTMQCXFESA-N
XLogP3.43
TPSA29.60 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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one with MolForge

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Launch Full Analysis

Related Compounds

CID 10040623
CID 10040623
6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
Lophodienone
CID 16099468
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 46888355
(1R,4E,7R,8R,11R)-8-methoxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one
CID 145972955
(1S,4E,7S,8S,11S)-8-methoxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one
CID 145975122
(1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
CID 10013814

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one?
The IUPAC name of (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one (CID 162786818) is (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one.
What is the SMILES notation for (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one?
The canonical SMILES for (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one is C[C@@H]1CCC2=C1C(=O)C=C[C@@]2(C)CC1OC1(C)C.
What is the InChIKey of (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one?
The InChIKey is BWDIECNYWVGCPL-CTMQCXFESA-N. The full InChI is InChI=1S/C16H22O2/c1-10-5-6-11-14(10)12(17)7-8-16(11,4)9-13-15(2,3)18-13/h7-8,10,13H,5-6,9H2,1-4H3/t10-,13?,16+/m1/s1.
What are the key properties of (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one?
(3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one has a molecular weight of 246.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-7-[(3,3-dimethyloxiran-2-yl)methyl]-3,7-dimethyl-2,3-dihydro-1H-inden-4-one is sourced from PubChem (CID 162786818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).