prop-2-enyl (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

C32H60O7Si2 — CID 11319489

IUPACprop-2-enyl (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
SMILESC=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[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
InChIInChI=1S/C32H60O7Si2/c1-18-19-37-30(35)29(39-41(16,17)32(10,11)12)28(36-13)24(5)26(34)23(4)27(22(3)20-21(2)25(6)33)38-40(14,15)31(7,8)9/h18,20-21,23-24,27-29H,1,19H2,2-17H3/b22-20+/t21-,23-,24+,27-,28-,29+/m0/s1
InChIKeyQJSQHEFFWKRGGW-CLPFKIKQSA-N
MW613.00 g/mol
LogP7.52
Rot. Bonds16

About prop-2-enyl (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

prop-2-enyl (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 11319489) has the molecular formula C32H60O7Si2 and a molecular weight of 613.00 g/mol. Its IUPAC name is prop-2-enyl (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 Nameprop-2-enyl (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 CID11319489
Molecular FormulaC32H60O7Si2
Molecular Weight613.00 g/mol
Exact Mass612.39
IUPAC Nameprop-2-enyl (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
SMILESC=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[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
InChIInChI=1S/C32H60O7Si2/c1-18-19-37-30(35)29(39-41(16,17)32(10,11)12)28(36-13)24(5)26(34)23(4)27(22(3)20-21(2)25(6)33)38-40(14,15)31(7,8)9/h18,20-21,23-24,27-29H,1,19H2,2-17H3/b22-20+/t21-,23-,24+,27-,28-,29+/m0/s1
InChIKeyQJSQHEFFWKRGGW-CLPFKIKQSA-N
XLogP7.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.00
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 prop-2-enyl (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 prop-2-enyl (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 11319489) is prop-2-enyl (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 prop-2-enyl (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 prop-2-enyl (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 C=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[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.
What is the InChIKey of prop-2-enyl (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 QJSQHEFFWKRGGW-CLPFKIKQSA-N. The full InChI is InChI=1S/C32H60O7Si2/c1-18-19-37-30(35)29(39-41(16,17)32(10,11)12)28(36-13)24(5)26(34)23(4)27(22(3)20-21(2)25(6)33)38-40(14,15)31(7,8)9/h18,20-21,23-24,27-29H,1,19H2,2-17H3/b22-20+/t21-,23-,24+,27-,28-,29+/m0/s1.
What are the key properties of prop-2-enyl (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?
prop-2-enyl (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 613.00 g/mol, XLogP of 7.52, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (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 11319489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).