[(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

C31H56O6Si — CID 52937404

IUPAC[(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
SMILESC=CC[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]1CC[C@H](C)[C@@H](C[C@H](CC=O)OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O6Si/c1-11-13-28(37-38(9,10)31(5,6)7)22-30(33)36-26(15-12-14-23(2)3)20-27-17-16-24(4)29(35-27)21-25(34-8)18-19-32/h11-12,15,19,23-29H,1,13-14,16-18,20-22H2,2-10H3/b15-12+/t24-,25-,26-,27-,28+,29+/m0/s1
InChIKeyAYKPZOUBKBLXNQ-WPVHLMMBSA-N
MW552.87 g/mol
LogP7.43
Rot. Bonds17

About [(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

[(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 (PubChem CID 52937404) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID52937404
Molecular FormulaC31H56O6Si
Molecular Weight552.87 g/mol
Exact Mass552.38
IUPAC Name[(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
SMILESC=CC[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]1CC[C@H](C)[C@@H](C[C@H](CC=O)OC)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H56O6Si/c1-11-13-28(37-38(9,10)31(5,6)7)22-30(33)36-26(15-12-14-23(2)3)20-27-17-16-24(4)29(35-27)21-25(34-8)18-19-32/h11-12,15,19,23-29H,1,13-14,16-18,20-22H2,2-10H3/b15-12+/t24-,25-,26-,27-,28+,29+/m0/s1
InChIKeyAYKPZOUBKBLXNQ-WPVHLMMBSA-N
XLogP7.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,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 with MolForge

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]acetaldehyde
CID 10623096
(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
2-[(2R,3S,6S)-3-methyl-6-[(E,2S)-6-methyl-2-tri(propan-2-yl)silyloxyhept-3-enyl]oxan-2-yl]acetaldehyde
CID 16742608
(E,2R,3R,4S)-3-methoxy-2,4-dimethyl-6-[(2S,3R)-3-methyl-6-oxooxan-2-yl]hept-5-enal
CID 24813663
ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(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
(1R,3S,5R,7R,18S)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 134841388
(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
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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]1CC[C@H](C)[C@@H](C[C@H](CC=O)OC)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is AYKPZOUBKBLXNQ-WPVHLMMBSA-N. The full InChI is InChI=1S/C31H56O6Si/c1-11-13-28(37-38(9,10)31(5,6)7)22-30(33)36-26(15-12-14-23(2)3)20-27-17-16-24(4)29(35-27)21-25(34-8)18-19-32/h11-12,15,19,23-29H,1,13-14,16-18,20-22H2,2-10H3/b15-12+/t24-,25-,26-,27-,28+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 552.87 g/mol, XLogP of 7.43, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 52937404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).