methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate

C32H60O7Si — CID 16726353

IUPACmethyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C)OC
InChIInChI=1S/C32H60O7Si/c1-23(2)13-11-15-28(39-40(9,10)32(4,5)6)21-27-18-17-24(3)30(38-27)22-29(36-7)20-26(34)19-25(33)14-12-16-31(35)37-8/h11-12,15-16,23-30,33-34H,13-14,17-22H2,1-10H3/b15-11+,16-12+/t24-,25-,26-,27-,28-,29-,30+/m0/s1
InChIKeyOMDBOZINQNRUDD-PDVCIUIXSA-N
MW584.91 g/mol
LogP6.58
Rot. Bonds17

About methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate

methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate (PubChem CID 16726353) has the molecular formula C32H60O7Si and a molecular weight of 584.91 g/mol. Its IUPAC name is methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate
PubChem CID16726353
Molecular FormulaC32H60O7Si
Molecular Weight584.91 g/mol
Exact Mass584.41
IUPAC Namemethyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C)OC
InChIInChI=1S/C32H60O7Si/c1-23(2)13-11-15-28(39-40(9,10)32(4,5)6)21-27-18-17-24(3)30(38-27)22-29(36-7)20-26(34)19-25(33)14-12-16-31(35)37-8/h11-12,15-16,23-30,33-34H,13-14,17-22H2,1-10H3/b15-11+,16-12+/t24-,25-,26-,27-,28-,29-,30+/m0/s1
InChIKeyOMDBOZINQNRUDD-PDVCIUIXSA-N
XLogP6.58
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.91
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate?
The IUPAC name of methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate (CID 16726353) is methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate.
What is the SMILES notation for methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate?
The canonical SMILES for methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate is COC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](C[C@H]1O[C@H](C[C@H](/C=C/CC(C)C)O[Si](C)(C)C(C)(C)C)CC[C@@H]1C)OC.
What is the InChIKey of methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate?
The InChIKey is OMDBOZINQNRUDD-PDVCIUIXSA-N. The full InChI is InChI=1S/C32H60O7Si/c1-23(2)13-11-15-28(39-40(9,10)32(4,5)6)21-27-18-17-24(3)30(38-27)22-29(36-7)20-26(34)19-25(33)14-12-16-31(35)37-8/h11-12,15-16,23-30,33-34H,13-14,17-22H2,1-10H3/b15-11+,16-12+/t24-,25-,26-,27-,28-,29-,30+/m0/s1.
What are the key properties of methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate?
methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate has a molecular weight of 584.91 g/mol, XLogP of 6.58, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,7S,9S)-10-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-5,7-dihydroxy-9-methoxydec-2-enoate is sourced from PubChem (CID 16726353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).