methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate

C17H28O3 — CID 139254445

IUPACmethyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](C)[C@@H]3CCC(C)(C)[C@H]3[C@]2(O)[C@@H]1C
InChIInChI=1S/C17H28O3/c1-9-11-6-7-16(3,4)14(11)17(19)10(2)12(8-13(9)17)15(18)20-5/h9-14,19H,6-8H2,1-5H3/t9-,10-,11+,12-,13-,14+,17+/m1/s1
InChIKeyXPVAEVZPZCIDEM-XDKFKZBESA-N
MW280.41 g/mol
LogP2.86
Rot. Bonds1

About methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate

methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate (PubChem CID 139254445) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate
PubChem CID139254445
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Namemethyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](C)[C@@H]3CCC(C)(C)[C@H]3[C@]2(O)[C@@H]1C
InChIInChI=1S/C17H28O3/c1-9-11-6-7-16(3,4)14(11)17(19)10(2)12(8-13(9)17)15(18)20-5/h9-14,19H,6-8H2,1-5H3/t9-,10-,11+,12-,13-,14+,17+/m1/s1
InChIKeyXPVAEVZPZCIDEM-XDKFKZBESA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
The IUPAC name of methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate (CID 139254445) is methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate.
What is the SMILES notation for methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
The canonical SMILES for methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@H](C)[C@@H]3CCC(C)(C)[C@H]3[C@]2(O)[C@@H]1C.
What is the InChIKey of methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
The InChIKey is XPVAEVZPZCIDEM-XDKFKZBESA-N. The full InChI is InChI=1S/C17H28O3/c1-9-11-6-7-16(3,4)14(11)17(19)10(2)12(8-13(9)17)15(18)20-5/h9-14,19H,6-8H2,1-5H3/t9-,10-,11+,12-,13-,14+,17+/m1/s1.
What are the key properties of methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate?
methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bS,4R,5R,6aR,7R,7aS)-3b-hydroxy-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene-5-carboxylate is sourced from PubChem (CID 139254445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).