(8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

C22H23NO5 — CID 11728644

IUPAC(8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@]12CCC(=O)C(C(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)=C1CCCC2=O
InChIInChI=1S/C22H23NO5/c1-22-11-10-17(24)19(16(22)8-5-9-18(22)25)20(26)23-15(13-28-21(23)27)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-,22-/m0/s1
InChIKeyIVZFFAMEFDMSGO-NYHFZMIOSA-N
MW381.43 g/mol
LogP3.00
Rot. Bonds3

About (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione

(8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (PubChem CID 11728644) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.

Molecular Properties

Compound Name(8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
PubChem CID11728644
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
SMILESC[C@]12CCC(=O)C(C(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)=C1CCCC2=O
InChIInChI=1S/C22H23NO5/c1-22-11-10-17(24)19(16(22)8-5-9-18(22)25)20(26)23-15(13-28-21(23)27)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-,22-/m0/s1
InChIKeyIVZFFAMEFDMSGO-NYHFZMIOSA-N
XLogP3.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[2-(3,3-dimethylcyclobutyl)acetyl]-1,3-oxazolidin-2-one
CID 156622324
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
(4R)-4-benzyl-3-[2-(2-ethylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 131876215
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4S)-4-benzyl-3-(3-methyl-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-4-carbonyl)-1,3-oxazolidin-2-one
CID 100995557
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4S)-4-benzyl-3-but-2-ynoyl-1,3-oxazolidin-2-one
CID 10243489
2-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)acetic acid
CID 82372064

Frequently Asked Questions

What is the IUPAC name of (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The IUPAC name of (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione (CID 11728644) is (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione.
What is the SMILES notation for (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The canonical SMILES for (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is C[C@]12CCC(=O)C(C(=O)N3C(=O)OC[C@@H]3Cc3ccccc3)=C1CCCC2=O.
What is the InChIKey of (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
The InChIKey is IVZFFAMEFDMSGO-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H23NO5/c1-22-11-10-17(24)19(16(22)8-5-9-18(22)25)20(26)23-15(13-28-21(23)27)12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3/t15-,22-/m0/s1.
What are the key properties of (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione?
(8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione has a molecular weight of 381.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-8a-methyl-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione is sourced from PubChem (CID 11728644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).