ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate

C22H40O5Si — CID 10669392

IUPACethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate
SMILESCCOC(=O)/C=C/[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)CC#C[Si](C)(C)C)OC
InChIInChI=1S/C22H40O5Si/c1-9-27-21(23)13-12-18(3)16-20(26-5)22(24)19(25-4)15-17(2)11-10-14-28(6,7)8/h12-13,17-20,22,24H,9,11,15-16H2,1-8H3/b13-12+/t17-,18-,19-,20-,22+/m0/s1
InChIKeyXTXNGNHEYXZFPH-RVBGOIHISA-N
MW412.64 g/mol
LogP3.82
Rot. Bonds12

About ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate

ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate (PubChem CID 10669392) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate.

Molecular Properties

Compound Nameethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate
PubChem CID10669392
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Nameethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate
SMILESCCOC(=O)/C=C/[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)CC#C[Si](C)(C)C)OC
InChIInChI=1S/C22H40O5Si/c1-9-27-21(23)13-12-18(3)16-20(26-5)22(24)19(25-4)15-17(2)11-10-14-28(6,7)8/h12-13,17-20,22,24H,9,11,15-16H2,1-8H3/b13-12+/t17-,18-,19-,20-,22+/m0/s1
InChIKeyXTXNGNHEYXZFPH-RVBGOIHISA-N
XLogP3.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate 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

(2S,3S)-2-[(2S,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyl-9-trimethylsilylnon-8-yn-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 16220704
Dioctadecyl-1,2-dioctadecenoyl-sn-glycerol
CID 129725406
Ethyl (2e,5s,7r)-8-{[t-butyl(dimethyl)silyl]-oxy}-7-hydroxy-5-methyloct-2-enoate
CID 129758260
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 134940787
methyl (2E,5S,6R,7R)-5-hydroxy-6-methyl-7-triethylsilyloxydodeca-2,11-dienoate
CID 134970369
methyl (Z)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-methylpent-2-enoate
CID 138978492
(1R,3Z,7S,9E,11R,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11211918
(1R,3Z,7S,9E,11S,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026901
(1R,3Z,7S,9E,11R,15S,17R)-7-[(E)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59026940
4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59026975
(1R,3Z,7S,9E,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027017
4-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59027058

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate?
The IUPAC name of ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate (CID 10669392) is ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate.
What is the SMILES notation for ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate?
The canonical SMILES for ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate is CCOC(=O)/C=C/[C@H](C)C[C@H](OC)[C@H](O)[C@H](C[C@@H](C)CC#C[Si](C)(C)C)OC.
What is the InChIKey of ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate?
The InChIKey is XTXNGNHEYXZFPH-RVBGOIHISA-N. The full InChI is InChI=1S/C22H40O5Si/c1-9-27-21(23)13-12-18(3)16-20(26-5)22(24)19(25-4)15-17(2)11-10-14-28(6,7)8/h12-13,17-20,22,24H,9,11,15-16H2,1-8H3/b13-12+/t17-,18-,19-,20-,22+/m0/s1.
What are the key properties of ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate?
ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate has a molecular weight of 412.64 g/mol, XLogP of 3.82, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,6S,7R,8S,10S)-7-hydroxy-6,8-dimethoxy-4,10-dimethyl-13-trimethylsilyltridec-2-en-12-ynoate is sourced from PubChem (CID 10669392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).