(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol

C18H36O2S2Si — CID 42599909

IUPAC(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol
SMILESC=CC[C@@H](O)CC1(C[C@H](C)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C18H36O2S2Si/c1-8-10-16(19)14-18(21-11-9-12-22-18)13-15(2)20-23(6,7)17(3,4)5/h8,15-16,19H,1,9-14H2,2-7H3/t15-,16+/m0/s1
InChIKeyKJWIDDPTOZKSFO-JKSUJKDBSA-N
MW376.70 g/mol
LogP5.68
Rot. Bonds8

About (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol

(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol (PubChem CID 42599909) has the molecular formula C18H36O2S2Si and a molecular weight of 376.70 g/mol. Its IUPAC name is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol
PubChem CID42599909
Molecular FormulaC18H36O2S2Si
Molecular Weight376.70 g/mol
Exact Mass376.19
IUPAC Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol
SMILESC=CC[C@@H](O)CC1(C[C@H](C)O[Si](C)(C)C(C)(C)C)SCCCS1
InChIInChI=1S/C18H36O2S2Si/c1-8-10-16(19)14-18(21-11-9-12-22-18)13-15(2)20-23(6,7)17(3,4)5/h8,15-16,19H,1,9-14H2,2-7H3/t15-,16+/m0/s1
InChIKeyKJWIDDPTOZKSFO-JKSUJKDBSA-N
XLogP5.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol?
The IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol (CID 42599909) is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol.
What is the SMILES notation for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol?
The canonical SMILES for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol is C=CC[C@@H](O)CC1(C[C@H](C)O[Si](C)(C)C(C)(C)C)SCCCS1.
What is the InChIKey of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol?
The InChIKey is KJWIDDPTOZKSFO-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H36O2S2Si/c1-8-10-16(19)14-18(21-11-9-12-22-18)13-15(2)20-23(6,7)17(3,4)5/h8,15-16,19H,1,9-14H2,2-7H3/t15-,16+/m0/s1.
What are the key properties of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol?
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol has a molecular weight of 376.70 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]pent-4-en-2-ol is sourced from PubChem (CID 42599909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).