methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate

C23H44O5Si — CID 11847077

IUPACmethyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
SMILESC/C=C/[C@@H](O)C[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)OC)O1
InChIInChI=1S/C23H44O5Si/c1-10-11-19(24)12-20-13-22(18(8)21(27-20)14-23(25)26-9)28-29(15(2)3,16(4)5)17(6)7/h10-11,15-22,24H,12-14H2,1-9H3/b11-10+/t18-,19+,20+,21-,22-/m0/s1
InChIKeySBVCLPDVLXLIQZ-MFHURUIDSA-N
MW428.69 g/mol
LogP5.23
Rot. Bonds10

About methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate

methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate (PubChem CID 11847077) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
PubChem CID11847077
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Namemethyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
SMILESC/C=C/[C@@H](O)C[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)OC)O1
InChIInChI=1S/C23H44O5Si/c1-10-11-19(24)12-20-13-22(18(8)21(27-20)14-23(25)26-9)28-29(15(2)3,16(4)5)17(6)7/h10-11,15-22,24H,12-14H2,1-9H3/b11-10+/t18-,19+,20+,21-,22-/m0/s1
InChIKeySBVCLPDVLXLIQZ-MFHURUIDSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

AB023
CID 6474366
Strevertene A
CID 10721965
(3R,4S,5R,6S)-4-hydroxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13S,14S,15S,16Z)-2,6,12,14-tetrahydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 10231013
Zincophorin
CID 11757702
Griseochelin
CID 6438636
CID 10507715
CID 10507715
[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-19-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-8,14,18-trihydroxy-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 21578916
(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 9893380
Griseochelin calcium salt
CID 5478004
2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl)oxan-2-yl]propanoic acid
CID 125703
(17Z,19Z,21Z,23Z,25Z)-3-ethyl-4,6,10,12,14,16-hexahydroxy-15,27,28-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 6443657
(17E,19E,21E,23E,25E)-28-ethyl-4,6,10,12,14,16-hexahydroxy-3,15,27-trimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 10415488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate (CID 11847077) is methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate is C/C=C/[C@@H](O)C[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)OC)O1.
What is the InChIKey of methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
The InChIKey is SBVCLPDVLXLIQZ-MFHURUIDSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-10-11-19(24)12-20-13-22(18(8)21(27-20)14-23(25)26-9)28-29(15(2)3,16(4)5)17(6)7/h10-11,15-22,24H,12-14H2,1-9H3/b11-10+/t18-,19+,20+,21-,22-/m0/s1.
What are the key properties of methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate?
methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate has a molecular weight of 428.69 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate is sourced from PubChem (CID 11847077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).