[(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate

C29H38Cl3NO8 — CID 59922965

IUPAC[(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H38Cl3NO8/c1-7-11-17(2)22(41-27(38)40-16-29(30,31)32)18(3)23(34)28(5,6)24(35)19(4)25(36)33-21(15-39-26(33)37)14-20-12-9-8-10-13-20/h7-10,12-13,17-19,21-22,24,35H,1,11,14-16H2,2-6H3/t17-,18+,19-,21-,22-,24-/m0/s1
InChIKeyDYVKYGSMMRPCIQ-KNVDOIHLSA-N
MW634.98 g/mol
LogP5.91
Rot. Bonds13

About [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate

[(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate (PubChem CID 59922965) has the molecular formula C29H38Cl3NO8 and a molecular weight of 634.98 g/mol. Its IUPAC name is [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
PubChem CID59922965
Molecular FormulaC29H38Cl3NO8
Molecular Weight634.98 g/mol
Exact Mass633.17
IUPAC Name[(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate
SMILESC=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H38Cl3NO8/c1-7-11-17(2)22(41-27(38)40-16-29(30,31)32)18(3)23(34)28(5,6)24(35)19(4)25(36)33-21(15-39-26(33)37)14-20-12-9-8-10-13-20/h7-10,12-13,17-19,21-22,24,35H,1,11,14-16H2,2-6H3/t17-,18+,19-,21-,22-,24-/m0/s1
InChIKeyDYVKYGSMMRPCIQ-KNVDOIHLSA-N
XLogP5.91
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhexanoyl]-1,3-oxazolidin-2-one
CID 72723548
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(2R,3R,4S)-5-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentanal
CID 101354502
4-benzyl-3-(4-fluoro-3-hydroxy-2,6-dimethylhept-4-enoyl)-1,3-oxazolidin-2-one
CID 123563024
(4R)-4-benzyl-3-(2-propan-2-yloxyacetyl)-1,3-oxazolidin-2-one
CID 90130755
(4R)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 67113562
(4R)-4-benzyl-3-[(Z,2S,3R)-4-fluoro-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 67872058

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate (CID 59922965) is [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate is C=CC[C@H](C)[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)C(=O)C(C)(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
The InChIKey is DYVKYGSMMRPCIQ-KNVDOIHLSA-N. The full InChI is InChI=1S/C29H38Cl3NO8/c1-7-11-17(2)22(41-27(38)40-16-29(30,31)32)18(3)23(34)28(5,6)24(35)19(4)25(36)33-21(15-39-26(33)37)14-20-12-9-8-10-13-20/h7-10,12-13,17-19,21-22,24,35H,1,11,14-16H2,2-6H3/t17-,18+,19-,21-,22-,24-/m0/s1.
What are the key properties of [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate?
[(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate has a molecular weight of 634.98 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S,10S)-11-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-9-hydroxy-4,6,8,8,10-pentamethyl-7,11-dioxoundec-1-en-5-yl] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 59922965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).