(3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione

C18H14O4 — CID 100831818

IUPAC(3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione
SMILESC[C@@H]1C(=O)O[C@]2(OC(=O)c3ccccc32)[C@@H]1c1ccccc1
InChIInChI=1S/C18H14O4/c1-11-15(12-7-3-2-4-8-12)18(21-16(11)19)14-10-6-5-9-13(14)17(20)22-18/h2-11,15H,1H3/t11-,15-,18+/m0/s1
InChIKeyBXDBUOVMHGFCQT-GEWABHDNSA-N
MW294.31 g/mol
LogP2.99
Rot. Bonds1

About (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione

(3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione (PubChem CID 100831818) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione
PubChem CID100831818
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name(3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione
SMILESC[C@@H]1C(=O)O[C@]2(OC(=O)c3ccccc32)[C@@H]1c1ccccc1
InChIInChI=1S/C18H14O4/c1-11-15(12-7-3-2-4-8-12)18(21-16(11)19)14-10-6-5-9-13(14)17(20)22-18/h2-11,15H,1H3/t11-,15-,18+/m0/s1
InChIKeyBXDBUOVMHGFCQT-GEWABHDNSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione?
The IUPAC name of (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione (CID 100831818) is (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione.
What is the SMILES notation for (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione?
The canonical SMILES for (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione is C[C@@H]1C(=O)O[C@]2(OC(=O)c3ccccc32)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione?
The InChIKey is BXDBUOVMHGFCQT-GEWABHDNSA-N. The full InChI is InChI=1S/C18H14O4/c1-11-15(12-7-3-2-4-8-12)18(21-16(11)19)14-10-6-5-9-13(14)17(20)22-18/h2-11,15H,1H3/t11-,15-,18+/m0/s1.
What are the key properties of (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione?
(3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione has a molecular weight of 294.31 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S,4'S)-3'-methyl-4'-phenylspiro[2-benzofuran-3,5'-oxolane]-1,2'-dione is sourced from PubChem (CID 100831818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).