iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate

C24H27IN2O5 — CID 144532332

IUPACiodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
SMILESCN(C)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(C(=O)OI)C[C@@H]2O1
InChIInChI=1S/C24H27IN2O5/c1-27(2)24-26-20-19(31-24)13-18(23(28)32-25)21(29-14-16-9-5-3-6-10-16)22(20)30-15-17-11-7-4-8-12-17/h3-12,18-22H,13-15H2,1-2H3/t18?,19-,20-,21+,22+/m0/s1
InChIKeyAAZCBVOKIRUCQD-UPGLXXFKSA-N
MW550.39 g/mol
LogP3.76
Rot. Bonds7

About iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate

iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate (PubChem CID 144532332) has the molecular formula C24H27IN2O5 and a molecular weight of 550.39 g/mol. Its IUPAC name is iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Nameiodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
PubChem CID144532332
Molecular FormulaC24H27IN2O5
Molecular Weight550.39 g/mol
Exact Mass550.10
IUPAC Nameiodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
SMILESCN(C)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(C(=O)OI)C[C@@H]2O1
InChIInChI=1S/C24H27IN2O5/c1-27(2)24-26-20-19(31-24)13-18(23(28)32-25)21(29-14-16-9-5-3-6-10-16)22(20)30-15-17-11-7-4-8-12-17/h3-12,18-22H,13-15H2,1-2H3/t18?,19-,20-,21+,22+/m0/s1
InChIKeyAAZCBVOKIRUCQD-UPGLXXFKSA-N
XLogP3.76
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate with MolForge

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Related Compounds

methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
CID 90282720
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
CID 71152529
2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 14556917
2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083599
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(2-hydroxypropan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292582
[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152220
[(3aR,5S,6S,7aR)-5-acetyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152437

Frequently Asked Questions

What is the IUPAC name of iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
The IUPAC name of iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate (CID 144532332) is iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate is CN(C)C1=N[C@@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(C(=O)OI)C[C@@H]2O1.
What is the InChIKey of iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
The InChIKey is AAZCBVOKIRUCQD-UPGLXXFKSA-N. The full InChI is InChI=1S/C24H27IN2O5/c1-27(2)24-26-20-19(31-24)13-18(23(28)32-25)21(29-14-16-9-5-3-6-10-16)22(20)30-15-17-11-7-4-8-12-17/h3-12,18-22H,13-15H2,1-2H3/t18?,19-,20-,21+,22+/m0/s1.
What are the key properties of iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate has a molecular weight of 550.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 144532332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).