(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid

C30H48O7SSi — CID 87214112

IUPAC(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid
SMILESCO[C@@]1(C(C)(C)/C=C/C(=O)S)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O
InChIInChI=1S/C30H48O7SSi/c1-22(35-21-34-20-23-13-11-10-12-14-23)25(37-39(8,9)28(2,3)4)19-24-15-16-26(31)30(33-7,36-24)29(5,6)18-17-27(32)38/h10-14,17-18,22,24-25H,15-16,19-21H2,1-9H3,(H,32,38)/b18-17+/t22-,24+,25-,30-/m1/s1
InChIKeyYTIWISNAAHMUOM-KKLPVEJRSA-N
MW580.86 g/mol
LogP6.48
Rot. Bonds14

About (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid

(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid (PubChem CID 87214112) has the molecular formula C30H48O7SSi and a molecular weight of 580.86 g/mol. Its IUPAC name is (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid.

Molecular Properties

Compound Name(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid
PubChem CID87214112
Molecular FormulaC30H48O7SSi
Molecular Weight580.86 g/mol
Exact Mass580.29
IUPAC Name(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid
SMILESCO[C@@]1(C(C)(C)/C=C/C(=O)S)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O
InChIInChI=1S/C30H48O7SSi/c1-22(35-21-34-20-23-13-11-10-12-14-23)25(37-39(8,9)28(2,3)4)19-24-15-16-26(31)30(33-7,36-24)29(5,6)18-17-27(32)38/h10-14,17-18,22,24-25H,15-16,19-21H2,1-9H3,(H,32,38)/b18-17+/t22-,24+,25-,30-/m1/s1
InChIKeyYTIWISNAAHMUOM-KKLPVEJRSA-N
XLogP6.48
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid with MolForge

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Related Compounds

(E)-5-[(2S)-2-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]-3,4-dihydro-2H-pyran-6-yl]-5-methylhex-3-en-2-one
CID 118281040
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-3-en-2-yl]-2-methoxy-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-4-ylidene]acetate
CID 135067266
[(2R,3R)-1-[(4S,6R)-6-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-2-yl] 2,2-dimethylpropanoate
CID 11320021
(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
CID 139249779
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
tert-butyl-dimethyl-[(2S,3S)-2-methyl-1-phenylmethoxyhex-5-en-3-yl]oxysilane
CID 10969702
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
CID 154707554
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxyhexanal
CID 139917803
tert-butyl-dimethyl-[(2S,3R)-3-phenylmethoxypent-4-en-2-yl]oxysilane
CID 73333549
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid?
The IUPAC name of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid (CID 87214112) is (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid.
What is the SMILES notation for (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid?
The canonical SMILES for (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid is CO[C@@]1(C(C)(C)/C=C/C(=O)S)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)CCC1=O.
What is the InChIKey of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid?
The InChIKey is YTIWISNAAHMUOM-KKLPVEJRSA-N. The full InChI is InChI=1S/C30H48O7SSi/c1-22(35-21-34-20-23-13-11-10-12-14-23)25(37-39(8,9)28(2,3)4)19-24-15-16-26(31)30(33-7,36-24)29(5,6)18-17-27(32)38/h10-14,17-18,22,24-25H,15-16,19-21H2,1-9H3,(H,32,38)/b18-17+/t22-,24+,25-,30-/m1/s1.
What are the key properties of (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid?
(E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid has a molecular weight of 580.86 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-4-methylpent-2-enethioic S-acid is sourced from PubChem (CID 87214112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).