[(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate

C14H18O3 — CID 155932653

IUPAC[(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC[C@]2(C)CCC(=O)C2=C1C
InChIInChI=1S/C14H18O3/c1-4-12(16)17-11-6-8-14(3)7-5-10(15)13(14)9(11)2/h4,11H,1,5-8H2,2-3H3/t11?,14-/m0/s1
InChIKeySXHQNVDJJGWQQM-IAXJKZSUSA-N
MW234.29 g/mol
LogP2.56
Rot. Bonds2

About [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate

[(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate (PubChem CID 155932653) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate.

Molecular Properties

Compound Name[(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate
PubChem CID155932653
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC[C@]2(C)CCC(=O)C2=C1C
InChIInChI=1S/C14H18O3/c1-4-12(16)17-11-6-8-14(3)7-5-10(15)13(14)9(11)2/h4,11H,1,5-8H2,2-3H3/t11?,14-/m0/s1
InChIKeySXHQNVDJJGWQQM-IAXJKZSUSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate with MolForge

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Related Compounds

Sedanolide
CID 5018391
MKN-003a
CID 11075054
Neocnidilide
CID 3083857
Isodehydroluffariellolide
CID 6450975
Clavirolide B
CID 23426977
Clavirolide C
CID 23426978
Clavirolide D
CID 23426979
Clavulactone
CID 44567097
Cespitularin K
CID 16083137
Sedanolide, (3S,3aS)-
CID 12315453
11,13-Dehydromazdasantonin
CID 50908403
5,6-Dehydro-7-oxoisodrimenin
CID 13005952

Frequently Asked Questions

What is the IUPAC name of [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate?
The IUPAC name of [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate (CID 155932653) is [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate.
What is the SMILES notation for [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate?
The canonical SMILES for [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate is C=CC(=O)OC1CC[C@]2(C)CCC(=O)C2=C1C.
What is the InChIKey of [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate?
The InChIKey is SXHQNVDJJGWQQM-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-12(16)17-11-6-8-14(3)7-5-10(15)13(14)9(11)2/h4,11H,1,5-8H2,2-3H3/t11?,14-/m0/s1.
What are the key properties of [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate?
[(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-4,7a-dimethyl-3-oxo-2,5,6,7-tetrahydro-1H-inden-5-yl] prop-2-enoate is sourced from PubChem (CID 155932653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).