tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate

C28H50N2O9 — CID 91190387

IUPACtert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate
SMILESCCCNC1CC(NC(=O)OC(C)(C)C)C(OC2OC(CC)=CCC2C)C(O)C1OC1OCC(C)(O)CC1O
InChIInChI=1S/C28H50N2O9/c1-8-12-29-18-13-19(30-26(33)39-27(4,5)6)23(37-24-16(3)10-11-17(9-2)36-24)21(32)22(18)38-25-20(31)14-28(7,34)15-35-25/h11,16,18-25,29,31-32,34H,8-10,12-15H2,1-7H3,(H,30,33)
InChIKeyPVWBOOYVWOOJGD-UHFFFAOYSA-N
MW558.71 g/mol
LogP2.32
Rot. Bonds9

About tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate

tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate (PubChem CID 91190387) has the molecular formula C28H50N2O9 and a molecular weight of 558.71 g/mol. Its IUPAC name is tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate
PubChem CID91190387
Molecular FormulaC28H50N2O9
Molecular Weight558.71 g/mol
Exact Mass558.35
IUPAC Nametert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate
SMILESCCCNC1CC(NC(=O)OC(C)(C)C)C(OC2OC(CC)=CCC2C)C(O)C1OC1OCC(C)(O)CC1O
InChIInChI=1S/C28H50N2O9/c1-8-12-29-18-13-19(30-26(33)39-27(4,5)6)23(37-24-16(3)10-11-17(9-2)36-24)21(32)22(18)38-25-20(31)14-28(7,34)15-35-25/h11,16,18-25,29,31-32,34H,8-10,12-15H2,1-7H3,(H,30,33)
InChIKeyPVWBOOYVWOOJGD-UHFFFAOYSA-N
XLogP2.32
TPSA147.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate (CID 91190387) is tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate is CCCNC1CC(NC(=O)OC(C)(C)C)C(OC2OC(CC)=CCC2C)C(O)C1OC1OCC(C)(O)CC1O.
What is the InChIKey of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate?
The InChIKey is PVWBOOYVWOOJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N2O9/c1-8-12-29-18-13-19(30-26(33)39-27(4,5)6)23(37-24-16(3)10-11-17(9-2)36-24)21(32)22(18)38-25-20(31)14-28(7,34)15-35-25/h11,16,18-25,29,31-32,34H,8-10,12-15H2,1-7H3,(H,30,33).
What are the key properties of tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate?
tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate has a molecular weight of 558.71 g/mol, XLogP of 2.32, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,5-dihydroxy-5-methyloxan-2-yl)oxy-2-[(6-ethyl-3-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-3-hydroxy-5-(propylamino)cyclohexyl]carbamate is sourced from PubChem (CID 91190387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).