[1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride

C30H49ClN2O9S — CID 11614391

IUPAC[1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride
SMILESCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCOCC1)OC(=O)NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C30H48N2O9S.ClH/c1-4-5-6-7-8-9-10-14-19-37-26-25(39-28-27(26)40-30(2,3)41-28)24(22-32-17-20-36-21-18-32)38-29(33)31-42(34,35)23-15-12-11-13-16-23;/h11-13,15-16,24-28H,4-10,14,17-22H2,1-3H3,(H,31,33);1H/t24?,25-,26+,27-,28-;/m1./s1
InChIKeyJUQHARAJAFGKOX-MGIGSSQDSA-N
MW649.25 g/mol
LogP4.63
Rot. Bonds16

About [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride

[1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride (PubChem CID 11614391) has the molecular formula C30H49ClN2O9S and a molecular weight of 649.25 g/mol. Its IUPAC name is [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride.

Molecular Properties

Compound Name[1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride
PubChem CID11614391
Molecular FormulaC30H49ClN2O9S
Molecular Weight649.25 g/mol
Exact Mass648.28
IUPAC Name[1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride
SMILESCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCOCC1)OC(=O)NS(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C30H48N2O9S.ClH/c1-4-5-6-7-8-9-10-14-19-37-26-25(39-28-27(26)40-30(2,3)41-28)24(22-32-17-20-36-21-18-32)38-29(33)31-42(34,35)23-15-12-11-13-16-23;/h11-13,15-16,24-28H,4-10,14,17-22H2,1-3H3,(H,31,33);1H/t24?,25-,26+,27-,28-;/m1./s1
InChIKeyJUQHARAJAFGKOX-MGIGSSQDSA-N
XLogP4.63
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride with MolForge

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Related Compounds

[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11599787
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(azepan-1-yl)ethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11671810
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11592552
[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate
CID 11678518
[[(3aR,6S,6aS)-6-heptoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]methylamino] N-(benzenesulfonyl)carbamate
CID 91405451
[(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate
CID 11578317
(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol
CID 58753419
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate
CID 16657417
(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propan-1-ol
CID 11179371
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
CID 11744381
[[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-nitrophenyl)carbamate
CID 87620865
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077

Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride?
The IUPAC name of [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride (CID 11614391) is [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride.
What is the SMILES notation for [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride?
The canonical SMILES for [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride is CCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCOCC1)OC(=O)NS(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride?
The InChIKey is JUQHARAJAFGKOX-MGIGSSQDSA-N. The full InChI is InChI=1S/C30H48N2O9S.ClH/c1-4-5-6-7-8-9-10-14-19-37-26-25(39-28-27(26)40-30(2,3)41-28)24(22-32-17-20-36-21-18-32)38-29(33)31-42(34,35)23-15-12-11-13-16-23;/h11-13,15-16,24-28H,4-10,14,17-22H2,1-3H3,(H,31,33);1H/t24?,25-,26+,27-,28-;/m1./s1.
What are the key properties of [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride?
[1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride has a molecular weight of 649.25 g/mol, XLogP of 4.63, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(benzenesulfonyl)carbamate;hydrochloride is sourced from PubChem (CID 11614391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).