(2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one

C14H18O4 — CID 10705797

IUPAC(2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one
SMILESCc1cc2c(o1)C(=O)[C@]1(C[C@H]1C(C)(C)O)[C@@H](O)C2
InChIInChI=1S/C14H18O4/c1-7-4-8-5-10(15)14(12(16)11(8)18-7)6-9(14)13(2,3)17/h4,9-10,15,17H,5-6H2,1-3H3/t9-,10-,14-/m0/s1
InChIKeyAFRGLBNIROTEDN-BHDSKKPTSA-N
MW250.29 g/mol
LogP1.46
Rot. Bonds1

About (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one

(2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one (PubChem CID 10705797) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one.

Molecular Properties

Compound Name(2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one
PubChem CID10705797
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one
SMILESCc1cc2c(o1)C(=O)[C@]1(C[C@H]1C(C)(C)O)[C@@H](O)C2
InChIInChI=1S/C14H18O4/c1-7-4-8-5-10(15)14(12(16)11(8)18-7)6-9(14)13(2,3)17/h4,9-10,15,17H,5-6H2,1-3H3/t9-,10-,14-/m0/s1
InChIKeyAFRGLBNIROTEDN-BHDSKKPTSA-N
XLogP1.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one?
The IUPAC name of (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one (CID 10705797) is (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one.
What is the SMILES notation for (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one?
The canonical SMILES for (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one is Cc1cc2c(o1)C(=O)[C@]1(C[C@H]1C(C)(C)O)[C@@H](O)C2.
What is the InChIKey of (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one?
The InChIKey is AFRGLBNIROTEDN-BHDSKKPTSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-4-8-5-10(15)14(12(16)11(8)18-7)6-9(14)13(2,3)17/h4,9-10,15,17H,5-6H2,1-3H3/t9-,10-,14-/m0/s1.
What are the key properties of (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one?
(2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one has a molecular weight of 250.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5S,6S)-5-hydroxy-2'-(2-hydroxypropan-2-yl)-2-methylspiro[4,5-dihydro-1-benzofuran-6,1'-cyclopropane]-7-one is sourced from PubChem (CID 10705797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).