(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one

C35H68O3SiSn — CID 138981339

IUPAC(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
SMILESC=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H]1C[C@@H](/C=C/[Sn](CCCC)(CCCC)CCCC)CC(=O)O1
InChIInChI=1S/C23H41O3Si.3C4H9.Sn/c1-10-12-13-21(26-27(16(3)4,17(5)6)18(7)8)19(9)22-14-20(11-2)15-23(24)25-22;3*1-3-4-2;/h2,10-11,16-22H,1,12-15H2,3-9H3;3*1,3-4H2,2H3;/t19-,20+,21+,22-;;;;/m0..../s1
InChIKeyZCPYLHHGTMPSQR-LWULZNSHSA-N
MW683.72 g/mol
LogP11.42
Rot. Bonds21

About (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one

(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one (PubChem CID 138981339) has the molecular formula C35H68O3SiSn and a molecular weight of 683.72 g/mol. Its IUPAC name is (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
PubChem CID138981339
Molecular FormulaC35H68O3SiSn
Molecular Weight683.72 g/mol
Exact Mass684.40
IUPAC Name(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
SMILESC=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H]1C[C@@H](/C=C/[Sn](CCCC)(CCCC)CCCC)CC(=O)O1
InChIInChI=1S/C23H41O3Si.3C4H9.Sn/c1-10-12-13-21(26-27(16(3)4,17(5)6)18(7)8)19(9)22-14-20(11-2)15-23(24)25-22;3*1-3-4-2;/h2,10-11,16-22H,1,12-15H2,3-9H3;3*1,3-4H2,2H3;/t19-,20+,21+,22-;;;;/m0..../s1
InChIKeyZCPYLHHGTMPSQR-LWULZNSHSA-N
XLogP11.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.72
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-4-[(E)-2-tributylstannylethenyl]-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododecan-2-one
CID 10941869
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
methyl (3R,5S,6S,7R)-6-methyl-11-oxo-3-[(E)-2-tributylstannylethenyl]-5-triethylsilyloxy-7-tri(propan-2-yl)silyloxyundecanoate
CID 11768053
(4R,5S)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-(3-methylbut-3-enyl)oxan-2-one
CID 25186476
(3R,5S,6R)-6-[(1S,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 15694409
(3R,5S,6R)-6-[(1R,3S,5E,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methoxy-3,5-dimethyldeca-5,9-dienyl]-5-methoxy-3-methyloxan-2-one
CID 102532910
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
(4R,6R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(E,2R)-4-tributylstannylbut-3-en-2-yl]oxan-2-one
CID 10746155
tert-butyl (6R,9S)-9-[diethyl(propan-2-yl)silyl]oxy-6-methyldodec-11-enoate
CID 10764187
trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 10893195
(4S,5R)-4-[[dimethyl(propan-2-yloxy)silyl]methyl]-5-[(2S)-6-methylhept-5-en-2-yl]oxan-2-one
CID 10914783

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one?
The IUPAC name of (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one (CID 138981339) is (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one.
What is the SMILES notation for (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one?
The canonical SMILES for (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one is C=CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H]1C[C@@H](/C=C/[Sn](CCCC)(CCCC)CCCC)CC(=O)O1.
What is the InChIKey of (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one?
The InChIKey is ZCPYLHHGTMPSQR-LWULZNSHSA-N. The full InChI is InChI=1S/C23H41O3Si.3C4H9.Sn/c1-10-12-13-21(26-27(16(3)4,17(5)6)18(7)8)19(9)22-14-20(11-2)15-23(24)25-22;3*1-3-4-2;/h2,10-11,16-22H,1,12-15H2,3-9H3;3*1,3-4H2,2H3;/t19-,20+,21+,22-;;;;/m0..../s1.
What are the key properties of (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one?
(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one has a molecular weight of 683.72 g/mol, XLogP of 11.42, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one is sourced from PubChem (CID 138981339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).