(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal

C32H58O7Si2 — CID 134887037

IUPAC(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
SMILESCO[C@@H]1/C=C(\C)C[C@H](/C=C/C=O)OC(=O)CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C32H58O7Si2/c1-22-18-26(16-15-17-33)37-29(35)21-25(34)20-28(38-40(11,12)31(4,5)6)24(3)30(23(2)27(19-22)36-10)39-41(13,14)32(7,8)9/h15-17,19,23-24,26-28,30H,18,20-21H2,1-14H3/b16-15+,22-19+/t23-,24-,26+,27-,28+,30+/m1/s1
InChIKeyMPTUWJYXGKRTPE-UAEYFEQISA-N
MW610.98 g/mol
LogP7.42
Rot. Bonds7

About (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal

(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal (PubChem CID 134887037) has the molecular formula C32H58O7Si2 and a molecular weight of 610.98 g/mol. Its IUPAC name is (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
PubChem CID134887037
Molecular FormulaC32H58O7Si2
Molecular Weight610.98 g/mol
Exact Mass610.37
IUPAC Name(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
SMILESCO[C@@H]1/C=C(\C)C[C@H](/C=C/C=O)OC(=O)CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C32H58O7Si2/c1-22-18-26(16-15-17-33)37-29(35)21-25(34)20-28(38-40(11,12)31(4,5)6)24(3)30(23(2)27(19-22)36-10)39-41(13,14)32(7,8)9/h15-17,19,23-24,26-28,30H,18,20-21H2,1-14H3/b16-15+,22-19+/t23-,24-,26+,27-,28+,30+/m1/s1
InChIKeyMPTUWJYXGKRTPE-UAEYFEQISA-N
XLogP7.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.98
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal with MolForge

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Related Compounds

(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
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(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
(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-ene-2-carbaldehyde
CID 16056261
(2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal
CID 23624365
(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
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
(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
[(4R,5S,7E,9R,10R,12R)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9-trimethyltrideca-1,7-dien-4-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 134867137
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal (CID 134887037) is (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal is CO[C@@H]1/C=C(\C)C[C@H](/C=C/C=O)OC(=O)CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal?
The InChIKey is MPTUWJYXGKRTPE-UAEYFEQISA-N. The full InChI is InChI=1S/C32H58O7Si2/c1-22-18-26(16-15-17-33)37-29(35)21-25(34)20-28(38-40(11,12)31(4,5)6)24(3)30(23(2)27(19-22)36-10)39-41(13,14)32(7,8)9/h15-17,19,23-24,26-28,30H,18,20-21H2,1-14H3/b16-15+,22-19+/t23-,24-,26+,27-,28+,30+/m1/s1.
What are the key properties of (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal?
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal has a molecular weight of 610.98 g/mol, XLogP of 7.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal is sourced from PubChem (CID 134887037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).