[(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

C44H48O9 — CID 10876304

IUPAC[(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
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1[C@@H](O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]1OCc1ccccc1)OC2=O
InChIInChI=1S/C44H48O9/c1-42(2)43(3)24-25-44(42,53-40(43)46)41(47)52-36-34(45)35(48-26-30-16-8-4-9-17-30)37(49-27-31-18-10-5-11-19-31)39(51-29-33-22-14-7-15-23-33)38(36)50-28-32-20-12-6-13-21-32/h4-23,34-39,45H,24-29H2,1-3H3/t34-,35+,36-,37-,38+,39+,43-,44+/m0/s1
InChIKeyJSCQYNKRDLEMBV-ZYYFCLIXSA-N
MW720.86 g/mol
LogP6.74
Rot. Bonds14

About [(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

[(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 (PubChem CID 10876304) has the molecular formula C44H48O9 and a molecular weight of 720.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10876304
Molecular FormulaC44H48O9
Molecular Weight720.86 g/mol
Exact Mass720.33
IUPAC Name[(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
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1[C@@H](O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]1OCc1ccccc1)OC2=O
InChIInChI=1S/C44H48O9/c1-42(2)43(3)24-25-44(42,53-40(43)46)41(47)52-36-34(45)35(48-26-30-16-8-4-9-17-30)37(49-27-31-18-10-5-11-19-31)39(51-29-33-22-14-7-15-23-33)38(36)50-28-32-20-12-6-13-21-32/h4-23,34-39,45H,24-29H2,1-3H3/t34-,35+,36-,37-,38+,39+,43-,44+/m0/s1
InChIKeyJSCQYNKRDLEMBV-ZYYFCLIXSA-N
XLogP6.74
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
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
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
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2941015
[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10528481
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(1'S,3R)-3'-oxospiro[1,2-dihydroindene-3,2'-cyclopentane]-1'-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 11143437

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1[C@@H](O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]1OCc1ccccc1)OC2=O.
What is the InChIKey of [(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?
The InChIKey is JSCQYNKRDLEMBV-ZYYFCLIXSA-N. The full InChI is InChI=1S/C44H48O9/c1-42(2)43(3)24-25-44(42,53-40(43)46)41(47)52-36-34(45)35(48-26-30-16-8-4-9-17-30)37(49-27-31-18-10-5-11-19-31)39(51-29-33-22-14-7-15-23-33)38(36)50-28-32-20-12-6-13-21-32/h4-23,34-39,45H,24-29H2,1-3H3/t34-,35+,36-,37-,38+,39+,43-,44+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 720.86 g/mol, XLogP of 6.74, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10876304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).