(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one

C23H29NO3 — CID 154708798

IUPAC(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one
SMILESCC1=CCCC2(C)CCC(C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)CC12
InChIInChI=1S/C23H29NO3/c1-16-7-6-11-23(2)12-10-18(14-20(16)23)21(25)24-19(15-27-22(24)26)13-17-8-4-3-5-9-17/h3-5,7-9,18-20H,6,10-15H2,1-2H3/t18?,19-,20?,23?/m1/s1
InChIKeyJQUGRDQNTKNMPD-SVMKLWIASA-N
MW367.49 g/mol
LogP4.74
Rot. Bonds3

About (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one

(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 154708798) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one
PubChem CID154708798
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one
SMILESCC1=CCCC2(C)CCC(C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)CC12
InChIInChI=1S/C23H29NO3/c1-16-7-6-11-23(2)12-10-18(14-20(16)23)21(25)24-19(15-27-22(24)26)13-17-8-4-3-5-9-17/h3-5,7-9,18-20H,6,10-15H2,1-2H3/t18?,19-,20?,23?/m1/s1
InChIKeyJQUGRDQNTKNMPD-SVMKLWIASA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one (CID 154708798) is (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one is CC1=CCCC2(C)CCC(C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)CC12.
What is the InChIKey of (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is JQUGRDQNTKNMPD-SVMKLWIASA-N. The full InChI is InChI=1S/C23H29NO3/c1-16-7-6-11-23(2)12-10-18(14-20(16)23)21(25)24-19(15-27-22(24)26)13-17-8-4-3-5-9-17/h3-5,7-9,18-20H,6,10-15H2,1-2H3/t18?,19-,20?,23?/m1/s1.
What are the key properties of (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one?
(4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 367.49 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-2-carbonyl)-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 154708798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).