[(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

C23H34N2O7 — CID 11583245

IUPAC[(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
SMILESCCCCCCCO[C@H]1O[C@H](/C=N/OC(=O)Nc2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H34N2O7/c1-5-6-7-8-9-14-28-21-20-19(30-23(2,3)31-20)18(29-21)15-24-32-22(26)25-16-10-12-17(27-4)13-11-16/h10-13,15,18-21H,5-9,14H2,1-4H3,(H,25,26)/b24-15+/t18-,19+,20+,21+/m1/s1
InChIKeyYOXXBKPUPWSATC-OVRIJCLRSA-N
MW450.53 g/mol
LogP4.46
Rot. Bonds11

About [(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

[(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 (PubChem CID 11583245) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11583245
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name[(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
SMILESCCCCCCCO[C@H]1O[C@H](/C=N/OC(=O)Nc2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H34N2O7/c1-5-6-7-8-9-14-28-21-20-19(30-23(2,3)31-20)18(29-21)15-24-32-22(26)25-16-10-12-17(27-4)13-11-16/h10-13,15,18-21H,5-9,14H2,1-4H3,(H,25,26)/b24-15+/t18-,19+,20+,21+/m1/s1
InChIKeyYOXXBKPUPWSATC-OVRIJCLRSA-N
XLogP4.46
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.46
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

[(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
[[(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
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
[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,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
[(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
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
[(E)-(4-fluorophenyl)methylideneamino] N-(4-undecoxyphenyl)carbamate
CID 20872766
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821
(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 122398507
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] N-(4-nonoxyphenyl)carbamate
CID 20872776

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCO[C@H]1O[C@H](/C=N/OC(=O)Nc2ccc(OC)cc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(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?
The InChIKey is YOXXBKPUPWSATC-OVRIJCLRSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-5-6-7-8-9-14-28-21-20-19(30-23(2,3)31-20)18(29-21)15-24-32-22(26)25-16-10-12-17(27-4)13-11-16/h10-13,15,18-21H,5-9,14H2,1-4H3,(H,25,26)/b24-15+/t18-,19+,20+,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.53 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11583245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).