(4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one

C28H48O7S2 — CID 11957839

IUPAC(4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one
SMILESC=C[C@@H](C)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CCC(=O)C1(C[C@@H](C)[C@@H]2CCOC(C)(C)O2)SCCCS1)OC
InChIInChI=1S/C28H48O7S2/c1-9-18(2)23(30)25-24(34-27(6,7)35-25)21(31-8)11-12-22(29)28(36-15-10-16-37-28)17-19(3)20-13-14-32-26(4,5)33-20/h9,18-21,23-25,30H,1,10-17H2,2-8H3/t18-,19-,20+,21-,23-,24-,25-/m1/s1
InChIKeyDTGYRNPVPXUSLN-YFWJQHKQSA-N
MW560.82 g/mol
LogP5.19
Rot. Bonds12

About (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one

(4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one (PubChem CID 11957839) has the molecular formula C28H48O7S2 and a molecular weight of 560.82 g/mol. Its IUPAC name is (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name(4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one
PubChem CID11957839
Molecular FormulaC28H48O7S2
Molecular Weight560.82 g/mol
Exact Mass560.28
IUPAC Name(4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one
SMILESC=C[C@@H](C)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CCC(=O)C1(C[C@@H](C)[C@@H]2CCOC(C)(C)O2)SCCCS1)OC
InChIInChI=1S/C28H48O7S2/c1-9-18(2)23(30)25-24(34-27(6,7)35-25)21(31-8)11-12-22(29)28(36-15-10-16-37-28)17-19(3)20-13-14-32-26(4,5)33-20/h9,18-21,23-25,30H,1,10-17H2,2-8H3/t18-,19-,20+,21-,23-,24-,25-/m1/s1
InChIKeyDTGYRNPVPXUSLN-YFWJQHKQSA-N
XLogP5.19
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one?
The IUPAC name of (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one (CID 11957839) is (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one.
What is the SMILES notation for (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one?
The canonical SMILES for (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one is C=C[C@@H](C)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CCC(=O)C1(C[C@@H](C)[C@@H]2CCOC(C)(C)O2)SCCCS1)OC.
What is the InChIKey of (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one?
The InChIKey is DTGYRNPVPXUSLN-YFWJQHKQSA-N. The full InChI is InChI=1S/C28H48O7S2/c1-9-18(2)23(30)25-24(34-27(6,7)35-25)21(31-8)11-12-22(29)28(36-15-10-16-37-28)17-19(3)20-13-14-32-26(4,5)33-20/h9,18-21,23-25,30H,1,10-17H2,2-8H3/t18-,19-,20+,21-,23-,24-,25-/m1/s1.
What are the key properties of (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one?
(4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one has a molecular weight of 560.82 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[2-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-1,3-dithian-2-yl]-4-[(4R,5R)-5-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 11957839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).