ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate

C14H22O2 — CID 135039602

IUPACethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2CC(C)(C)C[C@@H]2CC1
InChIInChI=1S/C14H22O2/c1-4-16-13(15)10-5-6-11-8-14(2,3)9-12(11)7-10/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyFRTCPDYPKUBYMS-RYUDHWBXSA-N
MW222.33 g/mol
LogP3.32
Rot. Bonds2

About ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate

ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate (PubChem CID 135039602) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate
PubChem CID135039602
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate
SMILESCCOC(=O)C1=C[C@H]2CC(C)(C)C[C@@H]2CC1
InChIInChI=1S/C14H22O2/c1-4-16-13(15)10-5-6-11-8-14(2,3)9-12(11)7-10/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12-/m0/s1
InChIKeyFRTCPDYPKUBYMS-RYUDHWBXSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate?
The IUPAC name of ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate (CID 135039602) is ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate.
What is the SMILES notation for ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate?
The canonical SMILES for ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate is CCOC(=O)C1=C[C@H]2CC(C)(C)C[C@@H]2CC1.
What is the InChIKey of ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate?
The InChIKey is FRTCPDYPKUBYMS-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-16-13(15)10-5-6-11-8-14(2,3)9-12(11)7-10/h7,11-12H,4-6,8-9H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate?
ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate is sourced from PubChem (CID 135039602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).