(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one

C24H30O4Si — CID 162420005

IUPAC(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one
SMILESCc1ccc(COc2cccc3c2C(=O)[C@@H]2O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H30O4Si/c1-15-10-12-16(13-11-15)14-26-18-9-7-8-17-19(18)20(25)22-23(27-22)21(17)28-29(5,6)24(2,3)4/h7-13,21-23H,14H2,1-6H3/t21-,22+,23-/m1/s1
InChIKeyZWGDNZDMDIJWFC-XPWALMASSA-N
MW410.59 g/mol
LogP5.60
Rot. Bonds5

About (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one

(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one (PubChem CID 162420005) has the molecular formula C24H30O4Si and a molecular weight of 410.59 g/mol. Its IUPAC name is (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one.

Molecular Properties

Compound Name(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one
PubChem CID162420005
Molecular FormulaC24H30O4Si
Molecular Weight410.59 g/mol
Exact Mass410.19
IUPAC Name(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one
SMILESCc1ccc(COc2cccc3c2C(=O)[C@@H]2O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C24H30O4Si/c1-15-10-12-16(13-11-15)14-26-18-9-7-8-17-19(18)20(25)22-23(27-22)21(17)28-29(5,6)24(2,3)4/h7-13,21-23H,14H2,1-6H3/t21-,22+,23-/m1/s1
InChIKeyZWGDNZDMDIJWFC-XPWALMASSA-N
XLogP5.60
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one?
The IUPAC name of (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one (CID 162420005) is (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one.
What is the SMILES notation for (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one?
The canonical SMILES for (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one is Cc1ccc(COc2cccc3c2C(=O)[C@@H]2O[C@@H]2[C@@H]3O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one?
The InChIKey is ZWGDNZDMDIJWFC-XPWALMASSA-N. The full InChI is InChI=1S/C24H30O4Si/c1-15-10-12-16(13-11-15)14-26-18-9-7-8-17-19(18)20(25)22-23(27-22)21(17)28-29(5,6)24(2,3)4/h7-13,21-23H,14H2,1-6H3/t21-,22+,23-/m1/s1.
What are the key properties of (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one?
(1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one has a molecular weight of 410.59 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methylphenyl)methoxy]-7,7a-dihydro-1aH-naphtho[2,3-b]oxiren-2-one is sourced from PubChem (CID 162420005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).