(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione

C13H18O2 — CID 46900318

IUPAC(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
SMILESC=CC[C@@]12C(=O)CC[C@@H]1C[C@@H](C)CC2=O
InChIInChI=1S/C13H18O2/c1-3-6-13-10(4-5-11(13)14)7-9(2)8-12(13)15/h3,9-10H,1,4-8H2,2H3/t9-,10-,13+/m1/s1
InChIKeyQPKDJDCIWOSVBH-BREBYQMCSA-N
MW206.28 g/mol
LogP2.53
Rot. Bonds2

About (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione

(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione (PubChem CID 46900318) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
PubChem CID46900318
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
SMILESC=CC[C@@]12C(=O)CC[C@@H]1C[C@@H](C)CC2=O
InChIInChI=1S/C13H18O2/c1-3-6-13-10(4-5-11(13)14)7-9(2)8-12(13)15/h3,9-10H,1,4-8H2,2H3/t9-,10-,13+/m1/s1
InChIKeyQPKDJDCIWOSVBH-BREBYQMCSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione with MolForge

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Launch Full Analysis

Related Compounds

(5R)-3-hydroxy-5-methyl-2,2-bis(prop-2-enyl)cyclohexan-1-one;5-methyl-2,2-bis(prop-2-enyl)cyclohexane-1,3-dione
CID 157209880
(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11008821
(2S,3R,5S,8R,10R,13S)-2,3,13-trimethyl-5-prop-2-enyl-1,2,3,4,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155359271
3-[(3aS,6R,7aS)-2-hydroxy-6-methyl-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroinden-3a-yl]propanal
CID 138982414
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
(3R,4aS,8aR)-3,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 22212489
trans-(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 11229012
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclohexan-1-one
CID 10725788
4-(4-methoxyphenyl)-3-methyl-4-prop-2-enyl-2,3-dihydro-1H-naphthalene
CID 172756052
(1R,4S)-3,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 164833479

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
The IUPAC name of (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione (CID 46900318) is (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione.
What is the SMILES notation for (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
The canonical SMILES for (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione is C=CC[C@@]12C(=O)CC[C@@H]1C[C@@H](C)CC2=O.
What is the InChIKey of (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
The InChIKey is QPKDJDCIWOSVBH-BREBYQMCSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-6-13-10(4-5-11(13)14)7-9(2)8-12(13)15/h3,9-10H,1,4-8H2,2H3/t9-,10-,13+/m1/s1.
What are the key properties of (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione?
(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione has a molecular weight of 206.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione is sourced from PubChem (CID 46900318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).