(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C30H62O5Si3 — CID 134974586

IUPAC(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)CC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O5Si3/c1-17-20-23-26(35-38(15,16)30(8,9)10)24(33-36(11,12)28(2,3)4)21-18-19-22-25(27(31)32-23)34-37(13,14)29(5,6)7/h18,21,23-26H,17,19-20,22H2,1-16H3/b21-18+/t23-,24+,25-,26-/m1/s1
InChIKeyYTNIIAAIDLKPBB-KAWZPGMASA-N
MW587.08 g/mol
LogP9.22
Rot. Bonds8

About (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one

(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 134974586) has the molecular formula C30H62O5Si3 and a molecular weight of 587.08 g/mol. Its IUPAC name is (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID134974586
Molecular FormulaC30H62O5Si3
Molecular Weight587.08 g/mol
Exact Mass586.39
IUPAC Name(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)CC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H62O5Si3/c1-17-20-23-26(35-38(15,16)30(8,9)10)24(33-36(11,12)28(2,3)4)21-18-19-22-25(27(31)32-23)34-37(13,14)29(5,6)7/h18,21,23-26H,17,19-20,22H2,1-16H3/b21-18+/t23-,24+,25-,26-/m1/s1
InChIKeyYTNIIAAIDLKPBB-KAWZPGMASA-N
XLogP9.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.08
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
CID 101166397
(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-7-hydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134842208
(2R,4Z,8S,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
CID 11004485
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
3-[Butyl(dimethyl)silyl]oxy-5-[3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-methyloxolan-2-one
CID 70588717
ethyl (E)-2-[butyl(dimethyl)silyl]oxytridec-5-enoate
CID 89405883
ethyl (E)-2-[butyl(dimethyl)silyl]oxypentadec-5-enoate
CID 89405894
Ethyl 2-[butyl(dimethyl)silyl]oxytridec-5-enoate
CID 173501475
Ethyl 2-[butyl(dimethyl)silyl]oxypentadec-5-enoate
CID 173501477
[(Z,5S,6S)-6-acetyloxy-12-[tert-butyl(dimethyl)silyl]oxydodec-7-en-5-yl] acetate
CID 10573856
(5Z,8Z,11Z,14Z)-2-[[Tris(1-methylethyl)silyl]oxy]-5,8,11,14-eicosatetraenoic Acid 1-[[[Tris(1-methyl
CID 10974466

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 134974586) is (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCC[C@H]1OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)CC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is YTNIIAAIDLKPBB-KAWZPGMASA-N. The full InChI is InChI=1S/C30H62O5Si3/c1-17-20-23-26(35-38(15,16)30(8,9)10)24(33-36(11,12)28(2,3)4)21-18-19-22-25(27(31)32-23)34-37(13,14)29(5,6)7/h18,21,23-26H,17,19-20,22H2,1-16H3/b21-18+/t23-,24+,25-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
(2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 587.08 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5E,9R)-3,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 134974586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).