(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol

C15H28O5S2 — CID 11013609

IUPAC(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol
SMILESCO[C@@H]([C@H](O)[C@@H](CC1SCCCS1)OC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H28O5S2/c1-15(2)19-9-11(20-15)14(18-4)13(16)10(17-3)8-12-21-6-5-7-22-12/h10-14,16H,5-9H2,1-4H3/t10-,11+,13-,14-/m1/s1
InChIKeyXBPLZQBFZLELSO-ZMJPVWNMSA-N
MW352.52 g/mol
LogP2.12
Rot. Bonds7

About (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol

(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol (PubChem CID 11013609) has the molecular formula C15H28O5S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol.

Molecular Properties

Compound Name(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol
PubChem CID11013609
Molecular FormulaC15H28O5S2
Molecular Weight352.52 g/mol
Exact Mass352.14
IUPAC Name(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol
SMILESCO[C@@H]([C@H](O)[C@@H](CC1SCCCS1)OC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C15H28O5S2/c1-15(2)19-9-11(20-15)14(18-4)13(16)10(17-3)8-12-21-6-5-7-22-12/h10-14,16H,5-9H2,1-4H3/t10-,11+,13-,14-/m1/s1
InChIKeyXBPLZQBFZLELSO-ZMJPVWNMSA-N
XLogP2.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol?
The IUPAC name of (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol (CID 11013609) is (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol.
What is the SMILES notation for (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol?
The canonical SMILES for (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol is CO[C@@H]([C@H](O)[C@@H](CC1SCCCS1)OC)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol?
The InChIKey is XBPLZQBFZLELSO-ZMJPVWNMSA-N. The full InChI is InChI=1S/C15H28O5S2/c1-15(2)19-9-11(20-15)14(18-4)13(16)10(17-3)8-12-21-6-5-7-22-12/h10-14,16H,5-9H2,1-4H3/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol?
(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol has a molecular weight of 352.52 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(1,3-dithian-2-yl)-1,3-dimethoxybutan-2-ol is sourced from PubChem (CID 11013609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).