methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

C10H16O2 — CID 139265854

IUPACmethyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)C1CC[C@H]2CCC[C@H]12
InChIInChI=1S/C10H16O2/c1-12-10(11)9-6-5-7-3-2-4-8(7)9/h7-9H,2-6H2,1H3/t7-,8+,9?/m1/s1
InChIKeySOYBAJUKVFKNDA-WGTSGOJVSA-N
MW168.24 g/mol
LogP1.99
Rot. Bonds1

About methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate

methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (PubChem CID 139265854) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
PubChem CID139265854
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Namemethyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate
SMILESCOC(=O)C1CC[C@H]2CCC[C@H]12
InChIInChI=1S/C10H16O2/c1-12-10(11)9-6-5-7-3-2-4-8(7)9/h7-9H,2-6H2,1H3/t7-,8+,9?/m1/s1
InChIKeySOYBAJUKVFKNDA-WGTSGOJVSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The IUPAC name of methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate (CID 139265854) is methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is COC(=O)C1CC[C@H]2CCC[C@H]12.
What is the InChIKey of methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
The InChIKey is SOYBAJUKVFKNDA-WGTSGOJVSA-N. The full InChI is InChI=1S/C10H16O2/c1-12-10(11)9-6-5-7-3-2-4-8(7)9/h7-9H,2-6H2,1H3/t7-,8+,9?/m1/s1.
What are the key properties of methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate?
methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate has a molecular weight of 168.24 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carboxylate is sourced from PubChem (CID 139265854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).