(5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol

C23H28O4 — CID 46865788

IUPAC(5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H28O4/c1-3-15-5-7-16(8-6-15)12-18-13-17(9-4-14(18)2)21-19(24)20(25)22(26)23(27-21)10-11-23/h4-9,13,19-22,24-26H,3,10-12H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyLVXRZEAKFCKSGM-CZYKHXBRSA-N
MW368.47 g/mol
LogP2.83
Rot. Bonds4

About (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol

(5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol (PubChem CID 46865788) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol.

Molecular Properties

Compound Name(5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
PubChem CID46865788
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1
InChIInChI=1S/C23H28O4/c1-3-15-5-7-16(8-6-15)12-18-13-17(9-4-14(18)2)21-19(24)20(25)22(26)23(27-21)10-11-23/h4-9,13,19-22,24-26H,3,10-12H2,1-2H3/t19-,20-,21+,22+/m1/s1
InChIKeyLVXRZEAKFCKSGM-CZYKHXBRSA-N
XLogP2.83
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The IUPAC name of (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol (CID 46865788) is (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol.
What is the SMILES notation for (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The canonical SMILES for (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol is CCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1.
What is the InChIKey of (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The InChIKey is LVXRZEAKFCKSGM-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H28O4/c1-3-15-5-7-16(8-6-15)12-18-13-17(9-4-14(18)2)21-19(24)20(25)22(26)23(27-21)10-11-23/h4-9,13,19-22,24-26H,3,10-12H2,1-2H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
(5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol has a molecular weight of 368.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8S)-5-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-4-oxaspiro[2.5]octane-6,7,8-triol is sourced from PubChem (CID 46865788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).