(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one

C26H29NO6 — CID 11683842

IUPAC(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one
SMILESC=C[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C26H29NO6/c1-4-19-20(27(25(28)30-19)15-17-11-7-5-8-12-17)21-22(29-16-18-13-9-6-10-14-18)23-24(31-21)33-26(2,3)32-23/h4-14,19-24H,1,15-16H2,2-3H3/t19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyXZMIJKVQTLQWSE-PAXOCGFSSA-N
MW451.52 g/mol
LogP4.02
Rot. Bonds7

About (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one

(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one (PubChem CID 11683842) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one
PubChem CID11683842
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one
SMILESC=C[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C26H29NO6/c1-4-19-20(27(25(28)30-19)15-17-11-7-5-8-12-17)21-22(29-16-18-13-9-6-10-14-18)23-24(31-21)33-26(2,3)32-23/h4-14,19-24H,1,15-16H2,2-3H3/t19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyXZMIJKVQTLQWSE-PAXOCGFSSA-N
XLogP4.02
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(3S,4R)-1-benzyl-3-phenylmethoxy-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]azetidin-2-one
CID 10720041
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(5S)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethenyl-1,3-oxazolidine-2-thione
CID 102074177
(3aR,5R,6S,6aR)-5-[(E)-2-ethenylsulfonylethenyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 53253614
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 101471911
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylidene-phenylsulfanium chloride
CID 10319190

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one (CID 11683842) is (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one is C=C[C@@H]1OC(=O)N(Cc2ccccc2)[C@H]1[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one?
The InChIKey is XZMIJKVQTLQWSE-PAXOCGFSSA-N. The full InChI is InChI=1S/C26H29NO6/c1-4-19-20(27(25(28)30-19)15-17-11-7-5-8-12-17)21-22(29-16-18-13-9-6-10-14-18)23-24(31-21)33-26(2,3)32-23/h4-14,19-24H,1,15-16H2,2-3H3/t19-,20+,21+,22-,23+,24+/m0/s1.
What are the key properties of (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one?
(4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one has a molecular weight of 451.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-5-ethenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11683842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).