[(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate

C32H52O6Si — CID 11341986

IUPAC[(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](OC(=O)/C=C/C=C(/C)CC(C=C)O[Si](C)(C)C(C)(C)C)[C@H](O)CO)O1
InChIInChI=1S/C32H52O6Si/c1-11-14-27-18-24(4)19-28(36-27)20-25(5)21-30(29(34)22-33)37-31(35)16-13-15-23(3)17-26(12-2)38-39(9,10)32(6,7)8/h11-13,15-16,20,26-30,33-34H,1-2,4,14,17-19,21-22H2,3,5-10H3/b16-13+,23-15-,25-20+/t26?,27-,28-,29+,30-/m0/s1
InChIKeyDYYMMJHUSKGXML-OWXPGQIZSA-N
MW560.85 g/mol
LogP6.74
Rot. Bonds15

About [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate

[(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate (PubChem CID 11341986) has the molecular formula C32H52O6Si and a molecular weight of 560.85 g/mol. Its IUPAC name is [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate.

Molecular Properties

Compound Name[(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
PubChem CID11341986
Molecular FormulaC32H52O6Si
Molecular Weight560.85 g/mol
Exact Mass560.35
IUPAC Name[(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](OC(=O)/C=C/C=C(/C)CC(C=C)O[Si](C)(C)C(C)(C)C)[C@H](O)CO)O1
InChIInChI=1S/C32H52O6Si/c1-11-14-27-18-24(4)19-28(36-27)20-25(5)21-30(29(34)22-33)37-31(35)16-13-15-23(3)17-26(12-2)38-39(9,10)32(6,7)8/h11-13,15-16,20,26-30,33-34H,1-2,4,14,17-19,21-22H2,3,5-10H3/b16-13+,23-15-,25-20+/t26?,27-,28-,29+,30-/m0/s1
InChIKeyDYYMMJHUSKGXML-OWXPGQIZSA-N
XLogP6.74
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
The IUPAC name of [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate (CID 11341986) is [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate.
What is the SMILES notation for [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
The canonical SMILES for [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate is C=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)C[C@H](OC(=O)/C=C/C=C(/C)CC(C=C)O[Si](C)(C)C(C)(C)C)[C@H](O)CO)O1.
What is the InChIKey of [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
The InChIKey is DYYMMJHUSKGXML-OWXPGQIZSA-N. The full InChI is InChI=1S/C32H52O6Si/c1-11-14-27-18-24(4)19-28(36-27)20-25(5)21-30(29(34)22-33)37-31(35)16-13-15-23(3)17-26(12-2)38-39(9,10)32(6,7)8/h11-13,15-16,20,26-30,33-34H,1-2,4,14,17-19,21-22H2,3,5-10H3/b16-13+,23-15-,25-20+/t26?,27-,28-,29+,30-/m0/s1.
What are the key properties of [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate?
[(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate has a molecular weight of 560.85 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S)-1,2-dihydroxy-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-3-yl] (2E,4Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate is sourced from PubChem (CID 11341986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).