(3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one

C24H46O4SiSn — CID 99772031

IUPAC(3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one
SMILESC/C(=C1\C[C@H](C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C
InChIInChI=1S/C21H37O4Si.3CH3.Sn/c1-7-19-14-20(25-21(19)22)13-17(2)9-8-10-18(3)15-24-16-23-11-12-26(4,5)6;;;;/h10,17,20H,8-9,11-16H2,1-6H3;3*1H3;/b18-10+,19-7?;;;;/t17-,20+;;;;/m1..../s1
InChIKeyUUZKKVSDTGZFMU-HBYSXSGGSA-N
MW545.43 g/mol
LogP6.58
Rot. Bonds13

About (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one

(3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one (PubChem CID 99772031) has the molecular formula C24H46O4SiSn and a molecular weight of 545.43 g/mol. Its IUPAC name is (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one
PubChem CID99772031
Molecular FormulaC24H46O4SiSn
Molecular Weight545.43 g/mol
Exact Mass546.22
IUPAC Name(3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one
SMILESC/C(=C1\C[C@H](C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C
InChIInChI=1S/C21H37O4Si.3CH3.Sn/c1-7-19-14-20(25-21(19)22)13-17(2)9-8-10-18(3)15-24-16-23-11-12-26(4,5)6;;;;/h10,17,20H,8-9,11-16H2,1-6H3;3*1H3;/b18-10+,19-7?;;;;/t17-,20+;;;;/m1..../s1
InChIKeyUUZKKVSDTGZFMU-HBYSXSGGSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one?
The IUPAC name of (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one (CID 99772031) is (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one.
What is the SMILES notation for (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one?
The canonical SMILES for (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one is C/C(=C1\C[C@H](C[C@H](C)CC/C=C(\C)COCOCC[Si](C)(C)C)OC1=O)[Sn](C)(C)C.
What is the InChIKey of (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one?
The InChIKey is UUZKKVSDTGZFMU-HBYSXSGGSA-N. The full InChI is InChI=1S/C21H37O4Si.3CH3.Sn/c1-7-19-14-20(25-21(19)22)13-17(2)9-8-10-18(3)15-24-16-23-11-12-26(4,5)6;;;;/h10,17,20H,8-9,11-16H2,1-6H3;3*1H3;/b18-10+,19-7?;;;;/t17-,20+;;;;/m1..../s1.
What are the key properties of (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one?
(3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one has a molecular weight of 545.43 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-5-[(E,2R)-2,6-dimethyl-7-(2-trimethylsilylethoxymethoxy)hept-5-enyl]-3-(1-trimethylstannylethylidene)oxolan-2-one is sourced from PubChem (CID 99772031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).