(4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol

C18H34O3SSi — CID 10247853

IUPAC(4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](CC1=CCCCS1)OCOCC[Si](C)(C)C
InChIInChI=1S/C18H34O3SSi/c1-5-8-16(19)13-17(14-18-9-6-7-11-22-18)21-15-20-10-12-23(2,3)4/h5,9,16-17,19H,1,6-8,10-15H2,2-4H3/t16-,17-/m0/s1
InChIKeySAVBNRHWQGHTKC-IRXDYDNUSA-N
MW358.62 g/mol
LogP4.81
Rot. Bonds12

About (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol

(4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol (PubChem CID 10247853) has the molecular formula C18H34O3SSi and a molecular weight of 358.62 g/mol. Its IUPAC name is (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol.

Molecular Properties

Compound Name(4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol
PubChem CID10247853
Molecular FormulaC18H34O3SSi
Molecular Weight358.62 g/mol
Exact Mass358.20
IUPAC Name(4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol
SMILESC=CC[C@H](O)C[C@@H](CC1=CCCCS1)OCOCC[Si](C)(C)C
InChIInChI=1S/C18H34O3SSi/c1-5-8-16(19)13-17(14-18-9-6-7-11-22-18)21-15-20-10-12-23(2,3)4/h5,9,16-17,19H,1,6-8,10-15H2,2-4H3/t16-,17-/m0/s1
InChIKeySAVBNRHWQGHTKC-IRXDYDNUSA-N
XLogP4.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 54.81
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol?
The IUPAC name of (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol (CID 10247853) is (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol.
What is the SMILES notation for (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol?
The canonical SMILES for (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol is C=CC[C@H](O)C[C@@H](CC1=CCCCS1)OCOCC[Si](C)(C)C.
What is the InChIKey of (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol?
The InChIKey is SAVBNRHWQGHTKC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H34O3SSi/c1-5-8-16(19)13-17(14-18-9-6-7-11-22-18)21-15-20-10-12-23(2,3)4/h5,9,16-17,19H,1,6-8,10-15H2,2-4H3/t16-,17-/m0/s1.
What are the key properties of (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol?
(4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol has a molecular weight of 358.62 g/mol, XLogP of 4.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-7-(3,4-dihydro-2H-thiopyran-6-yl)-6-(2-trimethylsilylethoxymethoxy)hept-1-en-4-ol is sourced from PubChem (CID 10247853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).