(5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol

C21H24O5 — CID 67074928

IUPAC(5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCc1ccc(Cc2ccccc2O[C@@H]2OC3(CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H24O5/c1-13-6-8-14(9-7-13)12-15-4-2-3-5-16(15)25-20-18(23)17(22)19(24)21(26-20)10-11-21/h2-9,17-20,22-24H,10-12H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyKPGLIPJAHLCMSF-YSTOQKLRSA-N
MW356.42 g/mol
LogP1.94
Rot. Bonds4

About (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol

(5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol (PubChem CID 67074928) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol.

Molecular Properties

Compound Name(5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol
PubChem CID67074928
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCc1ccc(Cc2ccccc2O[C@@H]2OC3(CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H24O5/c1-13-6-8-14(9-7-13)12-15-4-2-3-5-16(15)25-20-18(23)17(22)19(24)21(26-20)10-11-21/h2-9,17-20,22-24H,10-12H2,1H3/t17-,18-,19+,20-/m1/s1
InChIKeyKPGLIPJAHLCMSF-YSTOQKLRSA-N
XLogP1.94
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol?
The IUPAC name of (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol (CID 67074928) is (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol.
What is the SMILES notation for (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol?
The canonical SMILES for (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol is Cc1ccc(Cc2ccccc2O[C@@H]2OC3(CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol?
The InChIKey is KPGLIPJAHLCMSF-YSTOQKLRSA-N. The full InChI is InChI=1S/C21H24O5/c1-13-6-8-14(9-7-13)12-15-4-2-3-5-16(15)25-20-18(23)17(22)19(24)21(26-20)10-11-21/h2-9,17-20,22-24H,10-12H2,1H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol?
(5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol has a molecular weight of 356.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S)-5-[2-[(4-methylphenyl)methyl]phenoxy]-4-oxaspiro[2.5]octane-6,7,8-triol is sourced from PubChem (CID 67074928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).