(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid

C19H39IO4Si2 — CID 10791919

IUPAC(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC(=O)O)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39IO4Si2/c1-18(2,3)25(7,8)23-15(11-12-17(21)22)16(13-14-20)24-26(9,10)19(4,5)6/h13-16H,11-12H2,1-10H3,(H,21,22)/b14-13+/t15-,16+/m0/s1
InChIKeyKYBVIGIBICIDBP-UGQPTUNDSA-N
MW514.59 g/mol
LogP6.58
Rot. Bonds9

About (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid

(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid (PubChem CID 10791919) has the molecular formula C19H39IO4Si2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid.

Molecular Properties

Compound Name(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid
PubChem CID10791919
Molecular FormulaC19H39IO4Si2
Molecular Weight514.59 g/mol
Exact Mass514.14
IUPAC Name(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCC(=O)O)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H39IO4Si2/c1-18(2,3)25(7,8)23-15(11-12-17(21)22)16(13-14-20)24-26(9,10)19(4,5)6/h13-16H,11-12H2,1-10H3,(H,21,22)/b14-13+/t15-,16+/m0/s1
InChIKeyKYBVIGIBICIDBP-UGQPTUNDSA-N
XLogP6.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,6R,E)-methyl 5,6-bis(tert-butyldimethylsilyloxy)-8-iodooct-7-enoate
CID 86600623
[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
CID 10674584
(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid
CID 10864017
[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
CID 11801215
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
CID 90705775
(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 101109246
Methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
CID 173013267
(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
CID 174144540
(E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
CID 174144541
[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhexanoate
CID 24770703

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid?
The IUPAC name of (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid (CID 10791919) is (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid.
What is the SMILES notation for (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid?
The canonical SMILES for (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid is CC(C)(C)[Si](C)(C)O[C@@H](CCC(=O)O)[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid?
The InChIKey is KYBVIGIBICIDBP-UGQPTUNDSA-N. The full InChI is InChI=1S/C19H39IO4Si2/c1-18(2,3)25(7,8)23-15(11-12-17(21)22)16(13-14-20)24-26(9,10)19(4,5)6/h13-16H,11-12H2,1-10H3,(H,21,22)/b14-13+/t15-,16+/m0/s1.
What are the key properties of (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid?
(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid has a molecular weight of 514.59 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid is sourced from PubChem (CID 10791919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).