(3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde

C21H21NO4 — CID 138749006

IUPAC(3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde
SMILESCc1ccc(Cc2ccc3c(c2)[C@]2(CC(N=O)CC(C=O)O2)OC3)cc1
InChIInChI=1S/C21H21NO4/c1-14-2-4-15(5-3-14)8-16-6-7-17-13-25-21(20(17)9-16)11-18(22-24)10-19(12-23)26-21/h2-7,9,12,18-19H,8,10-11,13H2,1H3/t18?,19?,21-/m1/s1
InChIKeySZXKESGFCVQTQO-GZNCHQMQSA-N
MW351.40 g/mol
LogP3.78
Rot. Bonds4

About (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde

(3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde (PubChem CID 138749006) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde.

Molecular Properties

Compound Name(3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde
PubChem CID138749006
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde
SMILESCc1ccc(Cc2ccc3c(c2)[C@]2(CC(N=O)CC(C=O)O2)OC3)cc1
InChIInChI=1S/C21H21NO4/c1-14-2-4-15(5-3-14)8-16-6-7-17-13-25-21(20(17)9-16)11-18(22-24)10-19(12-23)26-21/h2-7,9,12,18-19H,8,10-11,13H2,1H3/t18?,19?,21-/m1/s1
InChIKeySZXKESGFCVQTQO-GZNCHQMQSA-N
XLogP3.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde?
The IUPAC name of (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde (CID 138749006) is (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde.
What is the SMILES notation for (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde?
The canonical SMILES for (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde is Cc1ccc(Cc2ccc3c(c2)[C@]2(CC(N=O)CC(C=O)O2)OC3)cc1.
What is the InChIKey of (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde?
The InChIKey is SZXKESGFCVQTQO-GZNCHQMQSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-2-4-15(5-3-14)8-16-6-7-17-13-25-21(20(17)9-16)11-18(22-24)10-19(12-23)26-21/h2-7,9,12,18-19H,8,10-11,13H2,1H3/t18?,19?,21-/m1/s1.
What are the key properties of (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde?
(3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde has a molecular weight of 351.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(4-methylphenyl)methyl]-4'-nitrosospiro[1H-2-benzofuran-3,6'-oxane]-2'-carbaldehyde is sourced from PubChem (CID 138749006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).