5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol

C29H42N2O4 — CID 24742656

IUPAC5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol
SMILESCC1=C(/C=C/c2cc(/C=C/C3=C(C)CCCC3(C)C)n(C3OC(O)C(O)C3O)n2)C(C)(C)CCC1
InChIInChI=1S/C29H42N2O4/c1-18-9-7-15-28(3,4)22(18)13-11-20-17-21(12-14-23-19(2)10-8-16-29(23,5)6)31(30-20)26-24(32)25(33)27(34)35-26/h11-14,17,24-27,32-34H,7-10,15-16H2,1-6H3/b13-11+,14-12+
InChIKeyUOOFMUGEAOHWQH-PHEQNACWSA-N
MW482.67 g/mol
LogP5.53
Rot. Bonds5

About 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol

5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol (PubChem CID 24742656) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol
PubChem CID24742656
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Name5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol
SMILESCC1=C(/C=C/c2cc(/C=C/C3=C(C)CCCC3(C)C)n(C3OC(O)C(O)C3O)n2)C(C)(C)CCC1
InChIInChI=1S/C29H42N2O4/c1-18-9-7-15-28(3,4)22(18)13-11-20-17-21(12-14-23-19(2)10-8-16-29(23,5)6)31(30-20)26-24(32)25(33)27(34)35-26/h11-14,17,24-27,32-34H,7-10,15-16H2,1-6H3/b13-11+,14-12+
InChIKeyUOOFMUGEAOHWQH-PHEQNACWSA-N
XLogP5.53
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole
CID 24742654
4-hydrazinyl-6-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrimidin-2-amine
CID 23583649
trimethyl-[(1E,3E)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]silane
CID 11470674
3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-ol
CID 590095
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 135506447
N,N-dimethyl-2-(2,6,6-trimethylcyclohexen-1-yl)ethenamine
CID 57117640
6-methyl-4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 24859695
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
CID 59086530

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol?
The IUPAC name of 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol (CID 24742656) is 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol.
What is the SMILES notation for 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol?
The canonical SMILES for 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol is CC1=C(/C=C/c2cc(/C=C/C3=C(C)CCCC3(C)C)n(C3OC(O)C(O)C3O)n2)C(C)(C)CCC1.
What is the InChIKey of 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol?
The InChIKey is UOOFMUGEAOHWQH-PHEQNACWSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-18-9-7-15-28(3,4)22(18)13-11-20-17-21(12-14-23-19(2)10-8-16-29(23,5)6)31(30-20)26-24(32)25(33)27(34)35-26/h11-14,17,24-27,32-34H,7-10,15-16H2,1-6H3/b13-11+,14-12+.
What are the key properties of 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol?
5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol has a molecular weight of 482.67 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazol-1-yl]oxolane-2,3,4-triol is sourced from PubChem (CID 24742656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).