methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate

C16H26O4 — CID 54680760

IUPACmethyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)C1
InChIInChI=1S/C16H26O4/c1-15(2,3)20-13-7-6-10-8-12(17)11(14(18)19-5)9-16(10,13)4/h10,13,17H,6-9H2,1-5H3/t10-,13-,16-/m0/s1
InChIKeyBZLQRFPUXZPWRC-NKFCBESUSA-N
MW282.38 g/mol
LogP3.37
Rot. Bonds2

About methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate

methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate (PubChem CID 54680760) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
PubChem CID54680760
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)C1
InChIInChI=1S/C16H26O4/c1-15(2,3)20-13-7-6-10-8-12(17)11(14(18)19-5)9-16(10,13)4/h10,13,17H,6-9H2,1-5H3/t10-,13-,16-/m0/s1
InChIKeyBZLQRFPUXZPWRC-NKFCBESUSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The IUPAC name of methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate (CID 54680760) is methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The canonical SMILES for methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate is COC(=O)C1=C(O)C[C@@H]2CC[C@H](OC(C)(C)C)[C@@]2(C)C1.
What is the InChIKey of methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
The InChIKey is BZLQRFPUXZPWRC-NKFCBESUSA-N. The full InChI is InChI=1S/C16H26O4/c1-15(2,3)20-13-7-6-10-8-12(17)11(14(18)19-5)9-16(10,13)4/h10,13,17H,6-9H2,1-5H3/t10-,13-,16-/m0/s1.
What are the key properties of methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate?
methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7aS)-6-hydroxy-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,7,7a-hexahydroindene-5-carboxylate is sourced from PubChem (CID 54680760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).