2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate

C31H59ClO7Si2 — CID 11215841

IUPAC2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate
SMILESCO[C@@H]([C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCCCl
InChIInChI=1S/C31H59ClO7Si2/c1-20(24(5)33)19-21(2)26(38-40(13,14)30(6,7)8)22(3)25(34)23(4)27(36-12)28(29(35)37-18-17-32)39-41(15,16)31(9,10)11/h19-20,22-23,26-28H,17-18H2,1-16H3/b21-19+/t20-,22-,23+,26-,27-,28+/m0/s1
InChIKeyMZYZKEORYWWWGX-WTQAGPQBSA-N
MW635.43 g/mol
LogP7.58
Rot. Bonds16

About 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate

2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate (PubChem CID 11215841) has the molecular formula C31H59ClO7Si2 and a molecular weight of 635.43 g/mol. Its IUPAC name is 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate.

Molecular Properties

Compound Name2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate
PubChem CID11215841
Molecular FormulaC31H59ClO7Si2
Molecular Weight635.43 g/mol
Exact Mass634.35
IUPAC Name2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate
SMILESCO[C@@H]([C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCCCl
InChIInChI=1S/C31H59ClO7Si2/c1-20(24(5)33)19-21(2)26(38-40(13,14)30(6,7)8)22(3)25(34)23(4)27(36-12)28(29(35)37-18-17-32)39-41(15,16)31(9,10)11/h19-20,22-23,26-28H,17-18H2,1-16H3/b21-19+/t20-,22-,23+,26-,27-,28+/m0/s1
InChIKeyMZYZKEORYWWWGX-WTQAGPQBSA-N
XLogP7.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.43
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate?
The IUPAC name of 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate (CID 11215841) is 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate.
What is the SMILES notation for 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate?
The canonical SMILES for 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate is CO[C@@H]([C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(C)=O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCCCl.
What is the InChIKey of 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate?
The InChIKey is MZYZKEORYWWWGX-WTQAGPQBSA-N. The full InChI is InChI=1S/C31H59ClO7Si2/c1-20(24(5)33)19-21(2)26(38-40(13,14)30(6,7)8)22(3)25(34)23(4)27(36-12)28(29(35)37-18-17-32)39-41(15,16)31(9,10)11/h19-20,22-23,26-28H,17-18H2,1-16H3/b21-19+/t20-,22-,23+,26-,27-,28+/m0/s1.
What are the key properties of 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate?
2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate has a molecular weight of 635.43 g/mol, XLogP of 7.58, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (E,2R,3S,4S,6R,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-5,11-dioxododec-8-enoate is sourced from PubChem (CID 11215841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).