(3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde

C27H33NO9 — CID 24807845

IUPAC(3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
SMILESCOCO[C@@H]1[C@H](C=O)[C@@H]([N+](=O)[O-])[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H33NO9/c1-26(2)36-23-22(28(30)31)21(14-29)24(34-18-32-3)27(25(23)37-26,35-16-20-12-8-5-9-13-20)17-33-15-19-10-6-4-7-11-19/h4-14,21-25H,15-18H2,1-3H3/t21-,22-,23+,24-,25+,27+/m1/s1
InChIKeyZQUFZKSVMZKMCY-GKWROVLDSA-N
MW515.56 g/mol
LogP3.14
Rot. Bonds12

About (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde

(3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde (PubChem CID 24807845) has the molecular formula C27H33NO9 and a molecular weight of 515.56 g/mol. Its IUPAC name is (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
PubChem CID24807845
Molecular FormulaC27H33NO9
Molecular Weight515.56 g/mol
Exact Mass515.22
IUPAC Name(3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde
SMILESCOCO[C@@H]1[C@H](C=O)[C@@H]([N+](=O)[O-])[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H33NO9/c1-26(2)36-23-22(28(30)31)21(14-29)24(34-18-32-3)27(25(23)37-26,35-16-20-12-8-5-9-13-20)17-33-15-19-10-6-4-7-11-19/h4-14,21-25H,15-18H2,1-3H3/t21-,22-,23+,24-,25+,27+/m1/s1
InChIKeyZQUFZKSVMZKMCY-GKWROVLDSA-N
XLogP3.14
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde with MolForge

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Related Compounds

(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 23241381
(5R,6S,6aR)-5-(iodomethyl)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 91248340
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11477122
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70790141
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672
(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
methyl (5R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5-carboxylate
CID 126587243
(3aR,6S,6aR)-5-ethenyl-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 66892493

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde (CID 24807845) is (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde is COCO[C@@H]1[C@H](C=O)[C@@H]([N+](=O)[O-])[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is ZQUFZKSVMZKMCY-GKWROVLDSA-N. The full InChI is InChI=1S/C27H33NO9/c1-26(2)36-23-22(28(30)31)21(14-29)24(34-18-32-3)27(25(23)37-26,35-16-20-12-8-5-9-13-20)17-33-15-19-10-6-4-7-11-19/h4-14,21-25H,15-18H2,1-3H3/t21-,22-,23+,24-,25+,27+/m1/s1.
What are the key properties of (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde?
(3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 515.56 g/mol, XLogP of 3.14, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6R,7S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-4-nitro-7-phenylmethoxy-7-(phenylmethoxymethyl)-4,5,6,7a-tetrahydro-3aH-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 24807845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).