(2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol

C31H58O5S2Si2 — CID 134955083

IUPAC(2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CC2(C[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS2)cc1
InChIInChI=1S/C31H58O5S2Si2/c1-29(2,3)39(8,9)35-18-17-28(36-40(10,11)30(4,5)6)22-31(37-19-12-20-38-31)21-26(32)24-34-23-25-13-15-27(33-7)16-14-25/h13-16,26,28,32H,12,17-24H2,1-11H3/t26-,28-/m0/s1
InChIKeyNROCDVSAABQRQP-XCZPVHLTSA-N
MW631.11 g/mol
LogP8.72
Rot. Bonds15

About (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol

(2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol (PubChem CID 134955083) has the molecular formula C31H58O5S2Si2 and a molecular weight of 631.11 g/mol. Its IUPAC name is (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
PubChem CID134955083
Molecular FormulaC31H58O5S2Si2
Molecular Weight631.11 g/mol
Exact Mass630.33
IUPAC Name(2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
SMILESCOc1ccc(COC[C@@H](O)CC2(C[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS2)cc1
InChIInChI=1S/C31H58O5S2Si2/c1-29(2,3)39(8,9)35-18-17-28(36-40(10,11)30(4,5)6)22-31(37-19-12-20-38-31)21-26(32)24-34-23-25-13-15-27(33-7)16-14-25/h13-16,26,28,32H,12,17-24H2,1-11H3/t26-,28-/m0/s1
InChIKeyNROCDVSAABQRQP-XCZPVHLTSA-N
XLogP8.72
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.11
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol with MolForge

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Related Compounds

1-[2-(4-Methoxyphenyl)-1,3-dithian-2-yl]propan-2-ol
CID 496467
(2S,4R,6R,15R)-4-[(4-methoxyphenyl)methoxymethyl]-15-(2-methylidenebutyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11386381
(2S)-1-[(4-methoxyphenyl)methoxy]-3-tri(propan-2-yl)silyloxypropan-2-ol
CID 134847642
tert-butyl-[(1S,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-(1,3-dithian-2-yl)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-2-methylhexoxy]-dimethylsilane
CID 11169848
(2E,5R,6S,7R,8Z)-5-[(4-methoxyphenyl)methoxy]-6,8-dimethyl-7,10-bis[tri(propan-2-yl)silyloxy]deca-2,8-diene-1,4-diol
CID 134941539
(2S,3S,4R,5S,6S)-2-[(4-methoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
CID 155883007
(2S,3S,4R,5S,6S)-2-[(4-ethoxyphenyl)methylsulfanyl]-6-methyloxane-3,4,5-triol
CID 155883008
(2S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-4-[(3,4-dimethoxyphenyl)methoxy]butan-2-ol
CID 10908404
(2S,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4-methoxyphenyl)methoxy]-2,4,6,8,10,12-hexamethylhexadeca-5,13,15-trien-1-ol
CID 11018005
(3S,5R,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-[(4-methoxyphenyl)methoxy]heptan-1-ol
CID 11038543
tert-butyl-[(1R)-1-[(2S,3R,5R)-3-[dimethyl(phenyl)silyl]-5-[[2-[(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-1,3-dithian-2-yl]methyl]oxolan-2-yl]-3-triethylsilylprop-2-ynoxy]-dimethylsilane
CID 11205116
(1R,2S,3R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-3-[(4-methoxyphenyl)methoxy]cyclobutan-1-ol
CID 11233859

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol (CID 134955083) is (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol is COc1ccc(COC[C@@H](O)CC2(C[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS2)cc1.
What is the InChIKey of (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
The InChIKey is NROCDVSAABQRQP-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H58O5S2Si2/c1-29(2,3)39(8,9)35-18-17-28(36-40(10,11)30(4,5)6)22-31(37-19-12-20-38-31)21-26(32)24-34-23-25-13-15-27(33-7)16-14-25/h13-16,26,28,32H,12,17-24H2,1-11H3/t26-,28-/m0/s1.
What are the key properties of (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol?
(2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol has a molecular weight of 631.11 g/mol, XLogP of 8.72, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-1,3-dithian-2-yl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 134955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).