[(E)-[(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-methoxyphenyl)carbamate

C26H40N2O7 — CID 11712920

IUPAC[(E)-[(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-methoxyphenyl)carbamate
SMILESCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C=N/OC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C26H40N2O7/c1-5-6-7-8-9-10-11-12-17-31-22-21(32-24-23(22)33-26(2,3)34-24)18-27-35-25(29)28-19-13-15-20(30-4)16-14-19/h13-16,18,21-24H,5-12,17H2,1-4H3,(H,28,29)/b27-18+/t21-,22+,23-,24-/m1/s1
InChIKeyZBQNPCABVWXVGX-JWMAOWMQSA-N
MW492.61 g/mol
LogP5.63
Rot. Bonds14

About [(E)-[(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-methoxyphenyl)carbamate

[(E)-[(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-methoxyphenyl)carbamate (PubChem CID 11712920) has the molecular formula C26H40N2O7 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(E)-[(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-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-[(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-methoxyphenyl)carbamate
PubChem CID11712920
Molecular FormulaC26H40N2O7
Molecular Weight492.61 g/mol
Exact Mass492.28
IUPAC Name[(E)-[(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-methoxyphenyl)carbamate
SMILESCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C=N/OC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C26H40N2O7/c1-5-6-7-8-9-10-11-12-17-31-22-21(32-24-23(22)33-26(2,3)34-24)18-27-35-25(29)28-19-13-15-20(30-4)16-14-19/h13-16,18,21-24H,5-12,17H2,1-4H3,(H,28,29)/b27-18+/t21-,22+,23-,24-/m1/s1
InChIKeyZBQNPCABVWXVGX-JWMAOWMQSA-N
XLogP5.63
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(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
[(E)-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11583245
(1S,2S,6R,8R,9S)-N-(4-heptoxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163052767
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
methyl 2-[4-[[5-[(6-dodecoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methylcarbamoyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamoylamino]phenyl]acetate
CID 45028432
[(E)-(4-fluorophenyl)methylideneamino] N-(4-undecoxyphenyl)carbamate
CID 20872766
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(NE)-N-[[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(3-methylbut-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene]hydroxylamine
CID 11054777
(3aR,5R,6S,6aR)-6-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250823
CID 100849619
CID 100849619
CID 3625177
CID 3625177

Frequently Asked Questions

What is the IUPAC name of [(E)-[(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-methoxyphenyl)carbamate?
The IUPAC name of [(E)-[(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-methoxyphenyl)carbamate (CID 11712920) is [(E)-[(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-methoxyphenyl)carbamate.
What is the SMILES notation for [(E)-[(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-methoxyphenyl)carbamate?
The canonical SMILES for [(E)-[(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-methoxyphenyl)carbamate is CCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C=N/OC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of [(E)-[(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-methoxyphenyl)carbamate?
The InChIKey is ZBQNPCABVWXVGX-JWMAOWMQSA-N. The full InChI is InChI=1S/C26H40N2O7/c1-5-6-7-8-9-10-11-12-17-31-22-21(32-24-23(22)33-26(2,3)34-24)18-27-35-25(29)28-19-13-15-20(30-4)16-14-19/h13-16,18,21-24H,5-12,17H2,1-4H3,(H,28,29)/b27-18+/t21-,22+,23-,24-/m1/s1.
What are the key properties of [(E)-[(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-methoxyphenyl)carbamate?
[(E)-[(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-methoxyphenyl)carbamate has a molecular weight of 492.61 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(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-methoxyphenyl)carbamate is sourced from PubChem (CID 11712920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).