5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide

C20H30N2O5 — CID 143550084

IUPAC5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide
SMILESC[C@H]1C(OCc2ccc(C(=O)NN)o2)OC2O[C@@H](C)CCC3CCCC1C32
InChIInChI=1S/C20H30N2O5/c1-11-6-7-13-4-3-5-15-12(2)19(27-20(25-11)17(13)15)24-10-14-8-9-16(26-14)18(23)22-21/h8-9,11-13,15,17,19-20H,3-7,10,21H2,1-2H3,(H,22,23)/t11-,12+,13?,15?,17?,19?,20?/m0/s1
InChIKeyKIASNPYDXJIUJN-ZXAQMXJNSA-N
MW378.47 g/mol
LogP2.95
Rot. Bonds4

About 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide

5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide (PubChem CID 143550084) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide.

Molecular Properties

Compound Name5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide
PubChem CID143550084
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide
SMILESC[C@H]1C(OCc2ccc(C(=O)NN)o2)OC2O[C@@H](C)CCC3CCCC1C32
InChIInChI=1S/C20H30N2O5/c1-11-6-7-13-4-3-5-15-12(2)19(27-20(25-11)17(13)15)24-10-14-8-9-16(26-14)18(23)22-21/h8-9,11-13,15,17,19-20H,3-7,10,21H2,1-2H3,(H,22,23)/t11-,12+,13?,15?,17?,19?,20?/m0/s1
InChIKeyKIASNPYDXJIUJN-ZXAQMXJNSA-N
XLogP2.95
TPSA95.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(1S,3S,4R,5S,8R,9S)-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carboxylic acid
CID 176696945
5-[(3-methylcyclohexyl)oxymethyl]furan-2-carbohydrazide
CID 55213213
5-(cyclobutyloxymethyl)furan-2-carbohydrazide
CID 63568578
5-[(2-ethylcyclohexyl)oxymethyl]furan-2-carbohydrazide
CID 63576626
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)furan-2-carbohydrazide
CID 65322215
5-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]furan-2-carboxylic acid
CID 176697368
5-[(4-ethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 5104781
5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]furan-2-carbohydrazide
CID 102968693
5-[(3,5-dimethoxyphenoxy)methyl]furan-2-carbohydrazide
CID 63570670
5-(cyclohexylsulfanylmethyl)furan-2-carbohydrazide
CID 63582723
N-(2,3-dimethylcyclohexyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24819810
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 25352780

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide?
The IUPAC name of 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide (CID 143550084) is 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide.
What is the SMILES notation for 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide?
The canonical SMILES for 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide is C[C@H]1C(OCc2ccc(C(=O)NN)o2)OC2O[C@@H](C)CCC3CCCC1C32.
What is the InChIKey of 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide?
The InChIKey is KIASNPYDXJIUJN-ZXAQMXJNSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-11-6-7-13-4-3-5-15-12(2)19(27-20(25-11)17(13)15)24-10-14-8-9-16(26-14)18(23)22-21/h8-9,11-13,15,17,19-20H,3-7,10,21H2,1-2H3,(H,22,23)/t11-,12+,13?,15?,17?,19?,20?/m0/s1.
What are the key properties of 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide?
5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide has a molecular weight of 378.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,12S)-4,12-dimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-yl]oxymethyl]furan-2-carbohydrazide is sourced from PubChem (CID 143550084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).