methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate

C64H94O12Si — CID 157120204

IUPACmethyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCO.COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H54O6Si.C29H40O6/c1-34(2,3)42(7,8)41-23-15-13-11-9-10-12-14-16-31-30-22-21-29(40-26-37-5)24-32(30)39-25-35(31,4)28-19-17-27(18-20-28)33(36)38-6;1-29(23-14-12-22(13-15-23)28(31)33-3)20-34-27-19-24(35-21-32-2)16-17-25(27)26(29)11-9-7-5-4-6-8-10-18-30/h17-22,24,31H,9-16,23,25-26H2,1-8H3;12-17,19,26,30H,4-11,18,20-21H2,1-3H3/t31-,35-;26-,29-/m11/s1
InChIKeyAHWNPQDXOLTCSW-UZYIMVEVSA-N
MW1083.53 g/mol
LogP15.04
Rot. Bonds30

About methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate

methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate (PubChem CID 157120204) has the molecular formula C64H94O12Si and a molecular weight of 1083.53 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate
PubChem CID157120204
Molecular FormulaC64H94O12Si
Molecular Weight1083.53 g/mol
Exact Mass1082.65
IUPAC Namemethyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCO.COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H54O6Si.C29H40O6/c1-34(2,3)42(7,8)41-23-15-13-11-9-10-12-14-16-31-30-22-21-29(40-26-37-5)24-32(30)39-25-35(31,4)28-19-17-27(18-20-28)33(36)38-6;1-29(23-14-12-22(13-15-23)28(31)33-3)20-34-27-19-24(35-21-32-2)16-17-25(27)26(29)11-9-7-5-4-6-8-10-18-30/h17-22,24,31H,9-16,23,25-26H2,1-8H3;12-17,19,26,30H,4-11,18,20-21H2,1-3H3/t31-,35-;26-,29-/m11/s1
InChIKeyAHWNPQDXOLTCSW-UZYIMVEVSA-N
XLogP15.04
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.53
LogP ≤ 515.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate?
The IUPAC name of methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate (CID 157120204) is methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate is COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCO.COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate?
The InChIKey is AHWNPQDXOLTCSW-UZYIMVEVSA-N. The full InChI is InChI=1S/C35H54O6Si.C29H40O6/c1-34(2,3)42(7,8)41-23-15-13-11-9-10-12-14-16-31-30-22-21-29(40-26-37-5)24-32(30)39-25-35(31,4)28-19-17-27(18-20-28)33(36)38-6;1-29(23-14-12-22(13-15-23)28(31)33-3)20-34-27-19-24(35-21-32-2)16-17-25(27)26(29)11-9-7-5-4-6-8-10-18-30/h17-22,24,31H,9-16,23,25-26H2,1-8H3;12-17,19,26,30H,4-11,18,20-21H2,1-3H3/t31-,35-;26-,29-/m11/s1.
What are the key properties of methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate?
methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate has a molecular weight of 1083.53 g/mol, XLogP of 15.04, 30 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-4-[9-[tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate;methyl 4-[(3S,4S)-4-(9-hydroxynonyl)-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]benzoate is sourced from PubChem (CID 157120204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).