(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol

C22H26O6 — CID 134469370

IUPAC(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESCOc1ccc(Cc2cc3c(cc2OC)CO[C@]32O[C@H](C)C[C@H](O)C2O)cc1
InChIInChI=1S/C22H26O6/c1-13-8-19(23)21(24)22(28-13)18-10-15(20(26-3)11-16(18)12-27-22)9-14-4-6-17(25-2)7-5-14/h4-7,10-11,13,19,21,23-24H,8-9,12H2,1-3H3/t13-,19+,21?,22+/m1/s1
InChIKeyNWECWALLHXKLDJ-LXZHMYGDSA-N
MW386.44 g/mol
LogP2.51
Rot. Bonds4

About (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol

(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (PubChem CID 134469370) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.

Molecular Properties

Compound Name(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
PubChem CID134469370
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
SMILESCOc1ccc(Cc2cc3c(cc2OC)CO[C@]32O[C@H](C)C[C@H](O)C2O)cc1
InChIInChI=1S/C22H26O6/c1-13-8-19(23)21(24)22(28-13)18-10-15(20(26-3)11-16(18)12-27-22)9-14-4-6-17(25-2)7-5-14/h4-7,10-11,13,19,21,23-24H,8-9,12H2,1-3H3/t13-,19+,21?,22+/m1/s1
InChIKeyNWECWALLHXKLDJ-LXZHMYGDSA-N
XLogP2.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-6-methoxy-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
CID 134469593
(3S,3'R,4'S,5'S,6'R)-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360468
(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
(3R,3'R,4'S,6'R)-6'-(2-hydroxyethyl)-6-methoxyspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 51358845
(3S,3'R,4'S,6'S)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4'-diol
CID 143656123
(3S,4'S,6'R)-5-(1-benzofuran-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 134469551
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(4-methylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469353
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360410
(3S,3'R,4'S,5'S,6'R)-5-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930606
(3S,3'R,4'S,5'S,6'R)-6,6'-dimethyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360472
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-(hydroxymethyl)-5-[(4-methoxyphenyl)methyl]spiro[1H-2-benzofuran-3,2'-thiane]-3',4',5'-triol
CID 59278949
(1R)-6-[(4-ethoxyphenyl)methyl]-4'-hydroxy-6'-methylspiro[3H-2-benzofuran-1,2'-oxane]-5-carbonitrile
CID 134469558

Frequently Asked Questions

What is the IUPAC name of (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The IUPAC name of (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol (CID 134469370) is (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol.
What is the SMILES notation for (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The canonical SMILES for (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is COc1ccc(Cc2cc3c(cc2OC)CO[C@]32O[C@H](C)C[C@H](O)C2O)cc1.
What is the InChIKey of (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
The InChIKey is NWECWALLHXKLDJ-LXZHMYGDSA-N. The full InChI is InChI=1S/C22H26O6/c1-13-8-19(23)21(24)22(28-13)18-10-15(20(26-3)11-16(18)12-27-22)9-14-4-6-17(25-2)7-5-14/h4-7,10-11,13,19,21,23-24H,8-9,12H2,1-3H3/t13-,19+,21?,22+/m1/s1.
What are the key properties of (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol?
(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol has a molecular weight of 386.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol is sourced from PubChem (CID 134469370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).