(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C23H28O6 — CID 140930614

IUPAC(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCOc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28O6/c1-4-27-18-7-5-15(6-8-18)10-16-11-19-17(9-13(16)2)12-28-23(19)22(26)21(25)20(24)14(3)29-23/h5-9,11,14,20-22,24-26H,4,10,12H2,1-3H3/t14-,20-,21+,22-,23+/m1/s1
InChIKeyXBLKMOUUVUNKRC-RLZMAHOWSA-N
MW400.47 g/mol
LogP2.17
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 140930614) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID140930614
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCOc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28O6/c1-4-27-18-7-5-15(6-8-18)10-16-11-19-17(9-13(16)2)12-28-23(19)22(26)21(25)20(24)14(3)29-23/h5-9,11,14,20-22,24-26H,4,10,12H2,1-3H3/t14-,20-,21+,22-,23+/m1/s1
InChIKeyXBLKMOUUVUNKRC-RLZMAHOWSA-N
XLogP2.17
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 140930614) is (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCOc1ccc(Cc2cc3c(cc2C)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is XBLKMOUUVUNKRC-RLZMAHOWSA-N. The full InChI is InChI=1S/C23H28O6/c1-4-27-18-7-5-15(6-8-18)10-16-11-19-17(9-13(16)2)12-28-23(19)22(26)21(25)20(24)14(3)29-23/h5-9,11,14,20-22,24-26H,4,10,12H2,1-3H3/t14-,20-,21+,22-,23+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 400.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-5-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 140930614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).