(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione

C12H16O3 — CID 134861000

IUPAC(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione
SMILESC=CC[C@]12CCC(=O)[C@@]1(O)CCCC2=O
InChIInChI=1S/C12H16O3/c1-2-6-11-8-5-10(14)12(11,15)7-3-4-9(11)13/h2,15H,1,3-8H2/t11-,12+/m1/s1
InChIKeyZTQYJFPZONAVGC-NEPJUHHUSA-N
MW208.26 g/mol
LogP1.40
Rot. Bonds2

About (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione

(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione (PubChem CID 134861000) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione.

Molecular Properties

Compound Name(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione
PubChem CID134861000
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione
SMILESC=CC[C@]12CCC(=O)[C@@]1(O)CCCC2=O
InChIInChI=1S/C12H16O3/c1-2-6-11-8-5-10(14)12(11,15)7-3-4-9(11)13/h2,15H,1,3-8H2/t11-,12+/m1/s1
InChIKeyZTQYJFPZONAVGC-NEPJUHHUSA-N
XLogP1.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione with MolForge

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Related Compounds

(3aR,7aR)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
CID 11830031
(3S,3aS,6R,7aS)-3-hydroxy-6-methyl-3,3a-bis(prop-2-enyl)-5,6,7,7a-tetrahydro-1H-indene-2,4-dione
CID 168330472
(3aS,7aR)-3a-hydroxy-7a-methyl-1-methylidene-3,4,6,7-tetrahydro-2H-inden-5-one
CID 10261709
(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 10535822
(3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11805354
(3aS,7aS)-7a-hydroxy-3a-methyl-2-methylidene-3,5,6,7-tetrahydro-1H-inden-4-one
CID 101714881

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione?
The IUPAC name of (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione (CID 134861000) is (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione.
What is the SMILES notation for (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione?
The canonical SMILES for (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione is C=CC[C@]12CCC(=O)[C@@]1(O)CCCC2=O.
What is the InChIKey of (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione?
The InChIKey is ZTQYJFPZONAVGC-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-6-11-8-5-10(14)12(11,15)7-3-4-9(11)13/h2,15H,1,3-8H2/t11-,12+/m1/s1.
What are the key properties of (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione?
(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione is sourced from PubChem (CID 134861000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).