methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

C28H48O6Si — CID 10984018

IUPACmethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O6Si/c1-20(15-17-27(30)32-8)14-16-25(34-35(9,10)28(4,5)6)18-23-12-11-13-24(33-23)19-26(31-7)21(2)22(3)29/h11-12,14-15,17,21,23-26H,13,16,18-19H2,1-10H3/b17-15+,20-14+/t21-,23-,24-,25-,26-/m0/s1
InChIKeyDRLUTTJAMARKIQ-IAFLPCHESA-N
MW508.77 g/mol
LogP6.18
Rot. Bonds13

About methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate

methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (PubChem CID 10984018) has the molecular formula C28H48O6Si and a molecular weight of 508.77 g/mol. Its IUPAC name is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
PubChem CID10984018
Molecular FormulaC28H48O6Si
Molecular Weight508.77 g/mol
Exact Mass508.32
IUPAC Namemethyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate
SMILESCOC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O6Si/c1-20(15-17-27(30)32-8)14-16-25(34-35(9,10)28(4,5)6)18-23-12-11-13-24(33-23)19-26(31-7)21(2)22(3)29/h11-12,14-15,17,21,23-26H,13,16,18-19H2,1-10H3/b17-15+,20-14+/t21-,23-,24-,25-,26-/m0/s1
InChIKeyDRLUTTJAMARKIQ-IAFLPCHESA-N
XLogP6.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 56.18
H-Bond Donors ≤ 50
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'}

Analyze methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5E,7E,11S,12S,13E,15R,17S,18S,21R,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13-tetraene-9,27-dione
CID 5327031
(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
CID 5289285
Methyl (2E,10E,12E,16Z,18E)-6-(acetyloxy)-17-ethyl-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoate
CID 6475212
tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2R,3S)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
CID 10982754
(1R,3E,7S,9S,10E,12E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11136357
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
(3R,4S,5S,7E,9R,10S,11R,12E,14R)-4,10-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethyl-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-7,12-diene-2,6-dione
CID 15602517
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(1R,3E,7S,9S,10E,12Z,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 71723185
tert-butyl (2E,4E,7R)-3,5,7-trimethyl-11-[(2S,3R)-4-oxo-3-trimethylsilyloxetan-2-yl]undeca-2,4-dienoate
CID 100924171
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate (CID 10984018) is methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is COC(=O)/C=C/C(C)=C/C[C@@H](C[C@@H]1C=CC[C@@H](C[C@H](OC)[C@@H](C)C(C)=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
The InChIKey is DRLUTTJAMARKIQ-IAFLPCHESA-N. The full InChI is InChI=1S/C28H48O6Si/c1-20(15-17-27(30)32-8)14-16-25(34-35(9,10)28(4,5)6)18-23-12-11-13-24(33-23)19-26(31-7)21(2)22(3)29/h11-12,14-15,17,21,23-26H,13,16,18-19H2,1-10H3/b17-15+,20-14+/t21-,23-,24-,25-,26-/m0/s1.
What are the key properties of methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate?
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate has a molecular weight of 508.77 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6R)-2-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]-3,6-dihydro-2H-pyran-6-yl]-4-methylocta-2,4-dienoate is sourced from PubChem (CID 10984018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).