(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C24H30O6 — CID 25025209

IUPAC(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(C(C)C)cc1)C1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O6/c1-13(2)16-6-4-15(5-7-16)9-17-10-19-18(8-14(17)3)12-29-24(19)23(28)22(27)21(26)20(11-25)30-24/h4-8,10,13,20-23,25-28H,9,11-12H2,1-3H3/t20-,21-,22+,23-,24?/m1/s1
InChIKeyMBTHWEWUAYSSPU-MLYSRARTSA-N
MW414.50 g/mol
LogP1.87
Rot. Bonds4

About (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 25025209) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID25025209
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCc1cc2c(cc1Cc1ccc(C(C)C)cc1)C1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H30O6/c1-13(2)16-6-4-15(5-7-16)9-17-10-19-18(8-14(17)3)12-29-24(19)23(28)22(27)21(26)20(11-25)30-24/h4-8,10,13,20-23,25-28H,9,11-12H2,1-3H3/t20-,21-,22+,23-,24?/m1/s1
InChIKeyMBTHWEWUAYSSPU-MLYSRARTSA-N
XLogP1.87
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

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Related Compounds

(3R,3'S,4'R,5'R)-6-fluoro-2'-(hydroxymethyl)-5'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,6'-oxane]-3',4'-diol
CID 143617407
(3S,3'R,4'S,5'S)-6-chloro-5-[(4-fluoro-2-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 146912330
(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
5-benzyl-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 58555128
(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-[(4-ethoxyphenyl)methyl]-6,6'-dimethylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930614
(3'R,4'S,5'S,6'R)-5-[(4-cyclopropylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11516840
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfonylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 11676456
(3S,3'R,4'S,5'S)-5-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 138749007
(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 15089071
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethoxyphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol;(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 160647876
(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

Frequently Asked Questions

What is the IUPAC name of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 25025209) is (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is Cc1cc2c(cc1Cc1ccc(C(C)C)cc1)C1(OC2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is MBTHWEWUAYSSPU-MLYSRARTSA-N. The full InChI is InChI=1S/C24H30O6/c1-13(2)16-6-4-15(5-7-16)9-17-10-19-18(8-14(17)3)12-29-24(19)23(28)22(27)21(26)20(11-25)30-24/h4-8,10,13,20-23,25-28H,9,11-12H2,1-3H3/t20-,21-,22+,23-,24?/m1/s1.
What are the key properties of (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 414.50 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-6-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 25025209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).