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

C24H24O5 — CID 135360652

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ccc5ccccc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24O5/c1-14-21(25)22(26)23(27)24(29-14)20-12-16(7-9-19(20)13-28-24)10-15-6-8-17-4-2-3-5-18(17)11-15/h2-9,11-12,14,21-23,25-27H,10,13H2,1H3/t14-,21-,22+,23-,24+/m1/s1
InChIKeyTYAPJAQCFJGTNX-RAEJBKIPSA-N
MW392.45 g/mol
LogP2.62
Rot. Bonds2

About (3S,3'R,4'S,5'S,6'R)-6'-methyl-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'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360652) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-methyl-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'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360652
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(OCc3ccc(Cc4ccc5ccccc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H24O5/c1-14-21(25)22(26)23(27)24(29-14)20-12-16(7-9-19(20)13-28-24)10-15-6-8-17-4-2-3-5-18(17)11-15/h2-9,11-12,14,21-23,25-27H,10,13H2,1H3/t14-,21-,22+,23-,24+/m1/s1
InChIKeyTYAPJAQCFJGTNX-RAEJBKIPSA-N
XLogP2.62
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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(3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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(3S,3'R,4'S,5'S,6'R)-5-[(4-chlorophenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-methylsulfanylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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(3S,3'R,4'S,5'S,6'R)-6'-(hydroxymethyl)-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-methyl-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'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360652) is (3S,3'R,4'S,5'S,6'R)-6'-methyl-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'-methyl-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'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is C[C@H]1O[C@]2(OCc3ccc(Cc4ccc5ccccc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is TYAPJAQCFJGTNX-RAEJBKIPSA-N. The full InChI is InChI=1S/C24H24O5/c1-14-21(25)22(26)23(27)24(29-14)20-12-16(7-9-19(20)13-28-24)10-15-6-8-17-4-2-3-5-18(17)11-15/h2-9,11-12,14,21-23,25-27H,10,13H2,1H3/t14-,21-,22+,23-,24+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-methyl-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'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 392.45 g/mol, XLogP of 2.62, 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'-methyl-5-(naphthalen-2-ylmethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).