1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine

C20H29NO6S — CID 102104472

IUPAC1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine
SMILESCC1(C)OC2OC(C3CN3S(=O)(=O)C(C)(C)C)C(OCc3ccccc3)C2O1
InChIInChI=1S/C20H29NO6S/c1-19(2,3)28(22,23)21-11-14(21)15-16(24-12-13-9-7-6-8-10-13)17-18(25-15)27-20(4,5)26-17/h6-10,14-18H,11-12H2,1-5H3
InChIKeyMIRUBHBYZZZARP-UHFFFAOYSA-N
MW411.52 g/mol
LogP2.26
Rot. Bonds5

About 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine

1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine (PubChem CID 102104472) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine.

Molecular Properties

Compound Name1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine
PubChem CID102104472
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine
SMILESCC1(C)OC2OC(C3CN3S(=O)(=O)C(C)(C)C)C(OCc3ccccc3)C2O1
InChIInChI=1S/C20H29NO6S/c1-19(2,3)28(22,23)21-11-14(21)15-16(24-12-13-9-7-6-8-10-13)17-18(25-15)27-20(4,5)26-17/h6-10,14-18H,11-12H2,1-5H3
InChIKeyMIRUBHBYZZZARP-UHFFFAOYSA-N
XLogP2.26
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
CID 139464702
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 102233412
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 11004172
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
CID 71497438
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(3S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 11387795

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine?
The IUPAC name of 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine (CID 102104472) is 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine.
What is the SMILES notation for 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine?
The canonical SMILES for 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine is CC1(C)OC2OC(C3CN3S(=O)(=O)C(C)(C)C)C(OCc3ccccc3)C2O1.
What is the InChIKey of 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine?
The InChIKey is MIRUBHBYZZZARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-19(2,3)28(22,23)21-11-14(21)15-16(24-12-13-9-7-6-8-10-13)17-18(25-15)27-20(4,5)26-17/h6-10,14-18H,11-12H2,1-5H3.
What are the key properties of 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine?
1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine has a molecular weight of 411.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)aziridine is sourced from PubChem (CID 102104472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).