(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

C25H26O5 — CID 135360410

IUPAC(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
SMILESCc1cc2c(cc1Cc1ccc3ccccc3c1)[C@]1(OC2)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H26O5/c1-14-9-20-13-29-25(24(28)23(27)22(26)15(2)30-25)21(20)12-19(14)11-16-7-8-17-5-3-4-6-18(17)10-16/h3-10,12,15,22-24,26-28H,11,13H2,1-2H3/t15-,22-,23+,24-,25+/m1/s1
InChIKeyQWVHESLUCFHHPZ-VZFOSVDXSA-N
MW406.48 g/mol
LogP2.92
Rot. Bonds2

About (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

(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 (PubChem CID 135360410) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135360410
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name(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
SMILESCc1cc2c(cc1Cc1ccc3ccccc3c1)[C@]1(OC2)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H26O5/c1-14-9-20-13-29-25(24(28)23(27)22(26)15(2)30-25)21(20)12-19(14)11-16-7-8-17-5-3-4-6-18(17)10-16/h3-10,12,15,22-24,26-28H,11,13H2,1-2H3/t15-,22-,23+,24-,25+/m1/s1
InChIKeyQWVHESLUCFHHPZ-VZFOSVDXSA-N
XLogP2.92
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-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-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)-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360468
(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
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol
CID 146349864
(3S,3'R,4'S,5'S,6'R)-6-fluoro-6'-methyl-5-[(5-methylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469537
(3S,4'S,6'R)-6-methoxy-5-[(4-methoxyphenyl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4'-diol
CID 134469370
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(5-ethyl-4-fluorothiophen-2-yl)methyl]-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 134469501
ethyl 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carboxylate
CID 134469504
3-[5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophen-2-yl]propanoic acid
CID 146310974
(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(5-thiophen-2-yl-1,3-thiazol-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 135360589

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2c(cc1Cc1ccc3ccccc3c1)[C@]1(OC2)O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is QWVHESLUCFHHPZ-VZFOSVDXSA-N. The full InChI is InChI=1S/C25H26O5/c1-14-9-20-13-29-25(24(28)23(27)22(26)15(2)30-25)21(20)12-19(14)11-16-7-8-17-5-3-4-6-18(17)10-16/h3-10,12,15,22-24,26-28H,11,13H2,1-2H3/t15-,22-,23+,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.48 g/mol, XLogP of 2.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135360410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).