[[(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

C22H32N2O8S — CID 91405451

IUPAC[[(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
SMILESCCCCCCCO[C@H]1OC(=CNOC(=O)NS(=O)(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H32N2O8S/c1-4-5-6-7-11-14-28-20-19-18(30-22(2,3)31-19)17(29-20)15-23-32-21(25)24-33(26,27)16-12-9-8-10-13-16/h8-10,12-13,15,18-20,23H,4-7,11,14H2,1-3H3,(H,24,25)/t18-,19-,20-/m0/s1
InChIKeyYRBSTIYDLLRPBE-UFYCRDLUSA-N
MW484.57 g/mol
LogP3.31
Rot. Bonds11

About [[(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

[[(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 (PubChem CID 91405451) has the molecular formula C22H32N2O8S and a molecular weight of 484.57 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID91405451
Molecular FormulaC22H32N2O8S
Molecular Weight484.57 g/mol
Exact Mass484.19
IUPAC Name[[(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
SMILESCCCCCCCO[C@H]1OC(=CNOC(=O)NS(=O)(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H32N2O8S/c1-4-5-6-7-11-14-28-20-19-18(30-22(2,3)31-19)17(29-20)15-23-32-21(25)24-33(26,27)16-12-9-8-10-13-16/h8-10,12-13,15,18-20,23H,4-7,11,14H2,1-3H3,(H,24,25)/t18-,19-,20-/m0/s1
InChIKeyYRBSTIYDLLRPBE-UFYCRDLUSA-N
XLogP3.31
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CCCCCCCO[C@H]1OC(=CNOC(=O)NS(=O)(=O)c2ccccc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [[(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?
The InChIKey is YRBSTIYDLLRPBE-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H32N2O8S/c1-4-5-6-7-11-14-28-20-19-18(30-22(2,3)31-19)17(29-20)15-23-32-21(25)24-33(26,27)16-12-9-8-10-13-16/h8-10,12-13,15,18-20,23H,4-7,11,14H2,1-3H3,(H,24,25)/t18-,19-,20-/m0/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 484.57 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 91405451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).