(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid

C20H36O6Si — CID 24756330

IUPAC(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid
SMILESC[C@H](C/C=C/C(=O)O)OC(=O)/C=C/C[C@@H](C[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-15(21)14-17(26-27(6,7)20(3,4)5)11-9-13-19(24)25-16(2)10-8-12-18(22)23/h8-9,12-13,15-17,21H,10-11,14H2,1-7H3,(H,22,23)/b12-8+,13-9+/t15-,16-,17+/m1/s1
InChIKeyWVXLDYDTNSHXHQ-DLNXUBGTSA-N
MW400.59 g/mol
LogP4.06
Rot. Bonds11

About (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid

(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid (PubChem CID 24756330) has the molecular formula C20H36O6Si and a molecular weight of 400.59 g/mol. Its IUPAC name is (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid.

Molecular Properties

Compound Name(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid
PubChem CID24756330
Molecular FormulaC20H36O6Si
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid
SMILESC[C@H](C/C=C/C(=O)O)OC(=O)/C=C/C[C@@H](C[C@@H](C)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O6Si/c1-15(21)14-17(26-27(6,7)20(3,4)5)11-9-13-19(24)25-16(2)10-8-12-18(22)23/h8-9,12-13,15-17,21H,10-11,14H2,1-7H3,(H,22,23)/b12-8+,13-9+/t15-,16-,17+/m1/s1
InChIKeyWVXLDYDTNSHXHQ-DLNXUBGTSA-N
XLogP4.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid with MolForge

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Related Compounds

Macrolactin A
CID 10949443
(3Z,5E,8R,9E,11Z,14S,16S,17E,19E,24R)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 6451096
Macrolactin I
CID 6390938
Macrolactin M
CID 9888162
Macrolactin H
CID 9978474
Macrolactin G
CID 11741844
Macrolactin T
CID 102039175
Ficiolide C
CID 139584743
7-O-methyl-5'-hydroxy-3'-heptenoate-macrolactin
CID 139587740
(8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 156580406
(5E,8S,14S,16R,17E,19E,24R)-8,14,16-trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
CID 163195044
Bamemacrolactin A
CID 170988393

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid?
The IUPAC name of (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid (CID 24756330) is (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid.
What is the SMILES notation for (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid?
The canonical SMILES for (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid is C[C@H](C/C=C/C(=O)O)OC(=O)/C=C/C[C@@H](C[C@@H](C)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid?
The InChIKey is WVXLDYDTNSHXHQ-DLNXUBGTSA-N. The full InChI is InChI=1S/C20H36O6Si/c1-15(21)14-17(26-27(6,7)20(3,4)5)11-9-13-19(24)25-16(2)10-8-12-18(22)23/h8-9,12-13,15-17,21H,10-11,14H2,1-7H3,(H,22,23)/b12-8+,13-9+/t15-,16-,17+/m1/s1.
What are the key properties of (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid?
(E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid has a molecular weight of 400.59 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-[(E,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxyoct-2-enoyl]oxyhex-2-enoic acid is sourced from PubChem (CID 24756330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).