(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal

C34H68O5Si2 — CID 11082631

IUPAC(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
SMILESCO[C@@H](/C=C/C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C)C[C@H](C)CC=O
InChIInChI=1S/C34H68O5Si2/c1-24(2)40(25(3)4,26(5)6)37-23-28(8)32-29(9)31(19-17-18-30(36-16)22-27(7)20-21-35)38-41(39-32,33(10,11)12)34(13,14)15/h17-18,21,24-32H,19-20,22-23H2,1-16H3/b18-17+/t27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyPVWIECMOBDYEPX-GXTWYHCVSA-N
MW613.09 g/mol
LogP9.85
Rot. Bonds15

About (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal

(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal (PubChem CID 11082631) has the molecular formula C34H68O5Si2 and a molecular weight of 613.09 g/mol. Its IUPAC name is (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal.

Molecular Properties

Compound Name(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
PubChem CID11082631
Molecular FormulaC34H68O5Si2
Molecular Weight613.09 g/mol
Exact Mass612.46
IUPAC Name(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
SMILESCO[C@@H](/C=C/C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C)C[C@H](C)CC=O
InChIInChI=1S/C34H68O5Si2/c1-24(2)40(25(3)4,26(5)6)37-23-28(8)32-29(9)31(19-17-18-30(36-16)22-27(7)20-21-35)38-41(39-32,33(10,11)12)34(13,14)15/h17-18,21,24-32H,19-20,22-23H2,1-16H3/b18-17+/t27-,28+,29-,30+,31+,32+/m1/s1
InChIKeyPVWIECMOBDYEPX-GXTWYHCVSA-N
XLogP9.85
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal with MolForge

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Related Compounds

(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal
CID 10580791
(E,2R,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 10766847
(2R,4S,5E,7E,9E,11S,13S,16R)-13-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,4,10,16-tetramethyl-17-triethylsilyloxyheptadeca-5,7,9-trienal
CID 10864902
(3R)-4-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-3-methoxybutanal
CID 16726294
[(E,2R)-1-[(2S,5S,6R)-6-[(2R)-2-methoxy-4-oxobutyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 52937404
methyl (E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enoate
CID 56933601
(E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enal
CID 56933720
(E,3S)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal
CID 102123780
(E,2S,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 135574522
(2R,4S,5R,6S,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 177567855

Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal?
The IUPAC name of (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal (CID 11082631) is (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal.
What is the SMILES notation for (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal?
The canonical SMILES for (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal is CO[C@@H](/C=C/C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@@H](C)CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1C)C[C@H](C)CC=O.
What is the InChIKey of (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal?
The InChIKey is PVWIECMOBDYEPX-GXTWYHCVSA-N. The full InChI is InChI=1S/C34H68O5Si2/c1-24(2)40(25(3)4,26(5)6)37-23-28(8)32-29(9)31(19-17-18-30(36-16)22-27(7)20-21-35)38-41(39-32,33(10,11)12)34(13,14)15/h17-18,21,24-32H,19-20,22-23H2,1-16H3/b18-17+/t27-,28+,29-,30+,31+,32+/m1/s1.
What are the key properties of (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal?
(E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal has a molecular weight of 613.09 g/mol, XLogP of 9.85, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-8-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]-5-methoxy-3-methyloct-6-enal is sourced from PubChem (CID 11082631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).