(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

C38H68O5Si2 — CID 138980837

IUPAC(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCC[C@H]1/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H](C(C)C)C/C=C(C)/C=C(\C)[C@@H]1O
InChIInChI=1S/C38H68O5Si2/c1-17-31-25-29(5)34(43-45(15,16)38(10,11)12)21-19-18-20-32(26-41-44(13,14)37(7,8)9)36(40)42-33(27(2)3)23-22-28(4)24-30(6)35(31)39/h18-20,22,24-25,27,31,33-35,39H,17,21,23,26H2,1-16H3/b19-18+,28-22+,29-25+,30-24+,32-20+/t31-,33-,34-,35-/m0/s1
InChIKeyCVIAPJSEZZNAMI-KXUYZNCESA-N
MW661.13 g/mol
LogP10.47
Rot. Bonds7

About (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one

(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (PubChem CID 138980837) has the molecular formula C38H68O5Si2 and a molecular weight of 661.13 g/mol. Its IUPAC name is (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
PubChem CID138980837
Molecular FormulaC38H68O5Si2
Molecular Weight661.13 g/mol
Exact Mass660.46
IUPAC Name(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one
SMILESCC[C@H]1/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H](C(C)C)C/C=C(C)/C=C(\C)[C@@H]1O
InChIInChI=1S/C38H68O5Si2/c1-17-31-25-29(5)34(43-45(15,16)38(10,11)12)21-19-18-20-32(26-41-44(13,14)37(7,8)9)36(40)42-33(27(2)3)23-22-28(4)24-30(6)35(31)39/h18-20,22,24-25,27,31,33-35,39H,17,21,23,26H2,1-16H3/b19-18+,28-22+,29-25+,30-24+,32-20+/t31-,33-,34-,35-/m0/s1
InChIKeyCVIAPJSEZZNAMI-KXUYZNCESA-N
XLogP10.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.13
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one with MolForge

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Related Compounds

methyl (2E,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11337693
methyl (2E,5S,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 11372151
methyl (2E,5S,6S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,6,8-trimethyldeca-2,8-dienoate
CID 173665169
methyl (2E,4S,5R,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6-dimethyldeca-2,8-dienoate
CID 11394194
methyl (2E,4E,6R,7R,8R,9E,11E,14E)-2-(acetyloxymethyl)-18-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-7,11,15-trimethyl-8-tri(propan-2-yl)silyloxyoctadeca-2,4,9,11,14-pentaenoate
CID 23629349
methyl (2Z,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6-methylnona-2,4-dienoate
CID 25022838
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606800
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
CID 46872790
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenoate
CID 72701906
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10-dihydroxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 102167390
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
CID 134845729

Frequently Asked Questions

What is the IUPAC name of (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The IUPAC name of (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one (CID 138980837) is (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one.
What is the SMILES notation for (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The canonical SMILES for (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is CC[C@H]1/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C/C=C/C=C(\CO[Si](C)(C)C(C)(C)C)C(=O)O[C@H](C(C)C)C/C=C(C)/C=C(\C)[C@@H]1O.
What is the InChIKey of (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
The InChIKey is CVIAPJSEZZNAMI-KXUYZNCESA-N. The full InChI is InChI=1S/C38H68O5Si2/c1-17-31-25-29(5)34(43-45(15,16)38(10,11)12)21-19-18-20-32(26-41-44(13,14)37(7,8)9)36(40)42-33(27(2)3)23-22-28(4)24-30(6)35(31)39/h18-20,22,24-25,27,31,33-35,39H,17,21,23,26H2,1-16H3/b19-18+,28-22+,29-25+,30-24+,32-20+/t31-,33-,34-,35-/m0/s1.
What are the key properties of (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one?
(3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one has a molecular weight of 661.13 g/mol, XLogP of 10.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8S,9E,11S,12R,13E,15E,18S)-8-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-ethyl-12-hydroxy-9,13,15-trimethyl-18-propan-2-yl-1-oxacyclooctadeca-3,5,9,13,15-pentaen-2-one is sourced from PubChem (CID 138980837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).