[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C24H32O9 — CID 10695440

IUPAC[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)OCC1[C@@H](O)[C@H](O)C(OCc3ccccc3)[C@H](O)[C@@H]1O)OC2=O
InChIInChI=1S/C24H32O9/c1-22(2)23(3)9-10-24(22,33-20(23)29)21(30)32-12-14-15(25)17(27)19(18(28)16(14)26)31-11-13-7-5-4-6-8-13/h4-8,14-19,25-28H,9-12H2,1-3H3/t14?,15-,16-,17-,18+,19?,23+,24-/m1/s1
InChIKeyNGIKPBHBAKDLSD-CDBADGIISA-N
MW464.51 g/mol
LogP0.31
Rot. Bonds6

About [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10695440) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10695440
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)OCC1[C@@H](O)[C@H](O)C(OCc3ccccc3)[C@H](O)[C@@H]1O)OC2=O
InChIInChI=1S/C24H32O9/c1-22(2)23(3)9-10-24(22,33-20(23)29)21(30)32-12-14-15(25)17(27)19(18(28)16(14)26)31-11-13-7-5-4-6-8-13/h4-8,14-19,25-28H,9-12H2,1-3H3/t14?,15-,16-,17-,18+,19?,23+,24-/m1/s1
InChIKeyNGIKPBHBAKDLSD-CDBADGIISA-N
XLogP0.31
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

[(1S,2S,3R,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10876304
benzyl (4S)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69148445
benzyl (4R)-4-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxy-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69146215
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015
2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate
CID 140610090
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 23852728

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 10695440) is [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)OCC1[C@@H](O)[C@H](O)C(OCc3ccccc3)[C@H](O)[C@@H]1O)OC2=O.
What is the InChIKey of [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NGIKPBHBAKDLSD-CDBADGIISA-N. The full InChI is InChI=1S/C24H32O9/c1-22(2)23(3)9-10-24(22,33-20(23)29)21(30)32-12-14-15(25)17(27)19(18(28)16(14)26)31-11-13-7-5-4-6-8-13/h4-8,14-19,25-28H,9-12H2,1-3H3/t14?,15-,16-,17-,18+,19?,23+,24-/m1/s1.
What are the key properties of [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 464.51 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6R)-2,3,5,6-tetrahydroxy-4-phenylmethoxycyclohexyl]methyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10695440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).