[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

C30H48N2O8S — CID 11671810

IUPAC[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
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCCCCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H48N2O8S/c1-5-6-7-10-13-20-36-26-25(38-28-27(26)39-30(3,4)40-28)24(21-32-18-11-8-9-12-19-32)37-29(33)31-41(34,35)23-16-14-22(2)15-17-23/h14-17,24-28H,5-13,18-21H2,1-4H3,(H,31,33)/t24?,25-,26+,27-,28-/m1/s1
InChIKeyZXFJBKPSOBCKPM-QWJUJVJMSA-N
MW596.79 g/mol
LogP4.89
Rot. Bonds13

About [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

[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 (PubChem CID 11671810) has the molecular formula C30H48N2O8S and a molecular weight of 596.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11671810
Molecular FormulaC30H48N2O8S
Molecular Weight596.79 g/mol
Exact Mass596.31
IUPAC Name[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
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCCCCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H48N2O8S/c1-5-6-7-10-13-20-36-26-25(38-28-27(26)39-30(3,4)40-28)24(21-32-18-11-8-9-12-19-32)37-29(33)31-41(34,35)23-16-14-22(2)15-17-23/h14-17,24-28H,5-13,18-21H2,1-4H3,(H,31,33)/t24?,25-,26+,27-,28-/m1/s1
InChIKeyZXFJBKPSOBCKPM-QWJUJVJMSA-N
XLogP4.89
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.79
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11592552
[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-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
[(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
[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
(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
[[(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
[[(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
(1R)-1-[(3aR,5R,6S,6aR)-6-(2-hydroxy-3-piperidin-1-ylpropoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11035813
[(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-(4-chlorophenyl)sulfonylcarbamate
CID 68591476
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] acetate
CID 101006350
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCCCCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [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?
The InChIKey is ZXFJBKPSOBCKPM-QWJUJVJMSA-N. The full InChI is InChI=1S/C30H48N2O8S/c1-5-6-7-10-13-20-36-26-25(38-28-27(26)39-30(3,4)40-28)24(21-32-18-11-8-9-12-19-32)37-29(33)31-41(34,35)23-16-14-22(2)15-17-23/h14-17,24-28H,5-13,18-21H2,1-4H3,(H,31,33)/t24?,25-,26+,27-,28-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 596.79 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11671810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).