(5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

C14H22O3 — CID 135034876

IUPAC(5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCO[C@]12CC[C@H](C(C)(C)C)CC1=C(C)C(=O)O2
InChIInChI=1S/C14H22O3/c1-9-11-8-10(13(2,3)4)6-7-14(11,16-5)17-12(9)15/h10H,6-8H2,1-5H3/t10-,14-/m0/s1
InChIKeyBCSIJNFBUGLBCG-HZMBPMFUSA-N
MW238.33 g/mol
LogP3.05
Rot. Bonds1

About (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one

(5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (PubChem CID 135034876) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
PubChem CID135034876
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
SMILESCO[C@]12CC[C@H](C(C)(C)C)CC1=C(C)C(=O)O2
InChIInChI=1S/C14H22O3/c1-9-11-8-10(13(2,3)4)6-7-14(11,16-5)17-12(9)15/h10H,6-8H2,1-5H3/t10-,14-/m0/s1
InChIKeyBCSIJNFBUGLBCG-HZMBPMFUSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one (CID 135034876) is (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is CO[C@]12CC[C@H](C(C)(C)C)CC1=C(C)C(=O)O2.
What is the InChIKey of (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
The InChIKey is BCSIJNFBUGLBCG-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-11-8-10(13(2,3)4)6-7-14(11,16-5)17-12(9)15/h10H,6-8H2,1-5H3/t10-,14-/m0/s1.
What are the key properties of (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one?
(5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aS)-5-tert-butyl-7a-methoxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 135034876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).