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(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol

C24H29ClO4 — CID 90955290

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol
SMILESCCc1ccc(Cc2cc(C3C(O)[C@@H](O)[C@H](O)[C@@H](CO)C34CC4)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO4/c1-2-14-3-5-15(6-4-14)11-17-12-16(7-8-19(17)25)20-22(28)23(29)21(27)18(13-26)24(20)9-10-24/h3-8,12,18,20-23,26-29H,2,9-11,13H2,1H3/t18-,20?,21-,22?,23+/m1/s1
InChIKeyZOECHXYUVRRUJW-ZIVFXXKWSA-N
MW416.95 g/mol
LogP3.06
Rot. Bonds5

About (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol

(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol (PubChem CID 90955290) has the molecular formula C24H29ClO4 and a molecular weight of 416.95 g/mol. Its IUPAC name is (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol.

Molecular Properties

Compound Name(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol
PubChem CID90955290
Molecular FormulaC24H29ClO4
Molecular Weight416.95 g/mol
Exact Mass416.18
IUPAC Name(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol
SMILESCCc1ccc(Cc2cc(C3C(O)[C@@H](O)[C@H](O)[C@@H](CO)C34CC4)ccc2Cl)cc1
InChIInChI=1S/C24H29ClO4/c1-2-14-3-5-15(6-4-14)11-17-12-16(7-8-19(17)25)20-22(28)23(29)21(27)18(13-26)24(20)9-10-24/h3-8,12,18,20-23,26-29H,2,9-11,13H2,1H3/t18-,20?,21-,22?,23+/m1/s1
InChIKeyZOECHXYUVRRUJW-ZIVFXXKWSA-N
XLogP3.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol?
The IUPAC name of (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol (CID 90955290) is (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol.
What is the SMILES notation for (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol?
The canonical SMILES for (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol is CCc1ccc(Cc2cc(C3C(O)[C@@H](O)[C@H](O)[C@@H](CO)C34CC4)ccc2Cl)cc1.
What is the InChIKey of (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol?
The InChIKey is ZOECHXYUVRRUJW-ZIVFXXKWSA-N. The full InChI is InChI=1S/C24H29ClO4/c1-2-14-3-5-15(6-4-14)11-17-12-16(7-8-19(17)25)20-22(28)23(29)21(27)18(13-26)24(20)9-10-24/h3-8,12,18,20-23,26-29H,2,9-11,13H2,1H3/t18-,20?,21-,22?,23+/m1/s1.
What are the key properties of (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol?
(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol has a molecular weight of 416.95 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol is sourced from PubChem (CID 90955290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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