(2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C23H29ClO6 — CID 69196244

IUPAC(2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2ccc(Cl)c(C=C3C4CC5CC(C4)CC3C5)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClO6/c24-18-2-1-16(23(29)22(28)21(27)20(26)19(10-25)30-23)8-15(18)9-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8-9,11-14,19-22,25-29H,3-7,10H2/b17-9-/t11?,12?,13?,14?,19-,20-,21+,22-,23+/m1/s1
InChIKeyAUIOJBNFUZQWDI-MAXKINBKSA-N
MW436.93 g/mol
LogP1.80
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 69196244) has the molecular formula C23H29ClO6 and a molecular weight of 436.93 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID69196244
Molecular FormulaC23H29ClO6
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@@](O)(c2ccc(Cl)c(C=C3C4CC5CC(C4)CC3C5)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H29ClO6/c24-18-2-1-16(23(29)22(28)21(27)20(26)19(10-25)30-23)8-15(18)9-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8-9,11-14,19-22,25-29H,3-7,10H2/b17-9-/t11?,12?,13?,14?,19-,20-,21+,22-,23+/m1/s1
InChIKeyAUIOJBNFUZQWDI-MAXKINBKSA-N
XLogP1.80
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 69196244) is (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@@](O)(c2ccc(Cl)c(C=C3C4CC5CC(C4)CC3C5)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is AUIOJBNFUZQWDI-MAXKINBKSA-N. The full InChI is InChI=1S/C23H29ClO6/c24-18-2-1-16(23(29)22(28)21(27)20(26)19(10-25)30-23)8-15(18)9-17-13-4-11-3-12(6-13)7-14(17)5-11/h1-2,8-9,11-14,19-22,25-29H,3-7,10H2/b17-9-/t11?,12?,13?,14?,19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 436.93 g/mol, XLogP of 1.80, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-(2-adamantylidenemethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 69196244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).