(3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole

C27H28N2O3 — CID 122233273

IUPAC(3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole
SMILESc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H]3CN=N[C@H]3[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-4-10-20(11-5-1)17-30-25-23-16-28-29-24(23)26(31-18-21-12-6-2-7-13-21)27(25)32-19-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24+,25-,26-,27-/m0/s1
InChIKeyUGJNDIVYNCLLFJ-YUDMECHNSA-N
MW428.53 g/mol
LogP5.21
Rot. Bonds9

About (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole

(3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole (PubChem CID 122233273) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole.

Molecular Properties

Compound Name(3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole
PubChem CID122233273
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole
SMILESc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H]3CN=N[C@H]3[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O3/c1-4-10-20(11-5-1)17-30-25-23-16-28-29-24(23)26(31-18-21-12-6-2-7-13-21)27(25)32-19-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24+,25-,26-,27-/m0/s1
InChIKeyUGJNDIVYNCLLFJ-YUDMECHNSA-N
XLogP5.21
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(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
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol
CID 123313104
(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
(1R,5S,6R,8S)-6,7,8,9-tetrakis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane
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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole?
The IUPAC name of (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole (CID 122233273) is (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole.
What is the SMILES notation for (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole?
The canonical SMILES for (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole is c1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H]3CN=N[C@H]3[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole?
The InChIKey is UGJNDIVYNCLLFJ-YUDMECHNSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-4-10-20(11-5-1)17-30-25-23-16-28-29-24(23)26(31-18-21-12-6-2-7-13-21)27(25)32-19-22-14-8-3-9-15-22/h1-15,23-27H,16-19H2/t23-,24+,25-,26-,27-/m0/s1.
What are the key properties of (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole?
(3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole has a molecular weight of 428.53 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6S,6aR)-4,5,6-tris(phenylmethoxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrazole is sourced from PubChem (CID 122233273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).