but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate

C38H56O4Si2 — CID 11520160

IUPACbut-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate
SMILESC=CCC[C@@H]1[C@@H](CC(=O)OC(C)C=C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H56O4Si2/c1-12-14-25-32-33(28-36(39)40-29(3)13-2)35(27-26-34(32)41-43(10,11)37(4,5)6)42-44(38(7,8)9,30-21-17-15-18-22-30)31-23-19-16-20-24-31/h12-13,15-24,26-27,29,32-35H,1-2,14,25,28H2,3-11H3/t29?,32-,33-,34-,35+/m1/s1
InChIKeyHMAQUHKGSFXMDY-HUEPEVCMSA-N
MW633.03 g/mol
LogP8.60
Rot. Bonds13

About but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate

but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate (PubChem CID 11520160) has the molecular formula C38H56O4Si2 and a molecular weight of 633.03 g/mol. Its IUPAC name is but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namebut-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate
PubChem CID11520160
Molecular FormulaC38H56O4Si2
Molecular Weight633.03 g/mol
Exact Mass632.37
IUPAC Namebut-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate
SMILESC=CCC[C@@H]1[C@@H](CC(=O)OC(C)C=C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H56O4Si2/c1-12-14-25-32-33(28-36(39)40-29(3)13-2)35(27-26-34(32)41-43(10,11)37(4,5)6)42-44(38(7,8)9,30-21-17-15-18-22-30)31-23-19-16-20-24-31/h12-13,15-24,26-27,29,32-35H,1-2,14,25,28H2,3-11H3/t29?,32-,33-,34-,35+/m1/s1
InChIKeyHMAQUHKGSFXMDY-HUEPEVCMSA-N
XLogP8.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.03
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate with MolForge

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Related Compounds

(1R,3E,7S,9S,10E,12E,14R,15R)-9-[tert-butyl(dimethyl)silyl]oxy-7-[(E,2S,3R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-4-methylhex-4-en-2-yl]-10,14-dimethyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11388781
(4R,5Z,8aR,9R,12S,12aR)-9-[tert-butyl(dimethyl)silyl]oxy-12-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1,4,7,8,8a,9,12,12a-octahydro-3-benzoxecin-2-one
CID 11714178
(4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[(2E,4S,5S,7Z)-4,6,6-trimethyl-5,7-bis(triethylsilyloxy)nona-2,7-dien-2-yl]oxan-2-one
CID 15605931
ethyl 2-[(4S,5S,6R)-6-[(Z)-4-[tert-butyl(diphenyl)silyl]oxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetate
CID 16039499
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S,5E,7S,8S)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methyldeca-5,9-dienoate
CID 44556413
[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
CID 44556414
(1S,3S,7S,9E,11S,12S,13E,15S)-11,12-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutyl]-7-methyl-4,16-dioxabicyclo[13.1.0]hexadeca-9,13-dien-5-one
CID 44556415
[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
CID 44556791
(4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-7-[tert-butyl(diphenyl)silyl]oxyhept-2-en-2-yl]-4-propan-2-yloxan-2-one
CID 59051908
methyl (1R,2S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-3-methyl-6-propan-2-ylcyclohex-3-ene-1-carboxylate
CID 59051910
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
diethyl (3S,7S)-5-[tert-butyl(dimethyl)silyl]oxy-3,7-bis[dimethyl(phenyl)silyl]nonanedioate
CID 102597806

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate?
The IUPAC name of but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate (CID 11520160) is but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate.
What is the SMILES notation for but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate?
The canonical SMILES for but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate is C=CCC[C@@H]1[C@@H](CC(=O)OC(C)C=C)[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate?
The InChIKey is HMAQUHKGSFXMDY-HUEPEVCMSA-N. The full InChI is InChI=1S/C38H56O4Si2/c1-12-14-25-32-33(28-36(39)40-29(3)13-2)35(27-26-34(32)41-43(10,11)37(4,5)6)42-44(38(7,8)9,30-21-17-15-18-22-30)31-23-19-16-20-24-31/h12-13,15-24,26-27,29,32-35H,1-2,14,25,28H2,3-11H3/t29?,32-,33-,34-,35+/m1/s1.
What are the key properties of but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate?
but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate has a molecular weight of 633.03 g/mol, XLogP of 8.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl 2-[(1R,2S,5R,6R)-6-but-3-enyl-5-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxycyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 11520160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).