(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane

C25H40O4S2 — CID 135083461

IUPAC(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
SMILESCOc1ccc(CO[C@H](CC2SCCCS2)[C@@H](C)CC[C@@H]2OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C25H40O4S2/c1-18(8-13-22-24(2,3)29-25(4,5)28-22)21(16-23-30-14-7-15-31-23)27-17-19-9-11-20(26-6)12-10-19/h9-12,18,21-23H,7-8,13-17H2,1-6H3/t18-,21+,22-/m0/s1
InChIKeyZAMGNOOCUDBHSQ-BWAGFHJFSA-N
MW468.73 g/mol
LogP6.51
Rot. Bonds10

About (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane

(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane (PubChem CID 135083461) has the molecular formula C25H40O4S2 and a molecular weight of 468.73 g/mol. Its IUPAC name is (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane.

Molecular Properties

Compound Name(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
PubChem CID135083461
Molecular FormulaC25H40O4S2
Molecular Weight468.73 g/mol
Exact Mass468.24
IUPAC Name(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane
SMILESCOc1ccc(CO[C@H](CC2SCCCS2)[C@@H](C)CC[C@@H]2OC(C)(C)OC2(C)C)cc1
InChIInChI=1S/C25H40O4S2/c1-18(8-13-22-24(2,3)29-25(4,5)28-22)21(16-23-30-14-7-15-31-23)27-17-19-9-11-20(26-6)12-10-19/h9-12,18,21-23H,7-8,13-17H2,1-6H3/t18-,21+,22-/m0/s1
InChIKeyZAMGNOOCUDBHSQ-BWAGFHJFSA-N
XLogP6.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
The IUPAC name of (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane (CID 135083461) is (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane.
What is the SMILES notation for (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
The canonical SMILES for (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane is COc1ccc(CO[C@H](CC2SCCCS2)[C@@H](C)CC[C@@H]2OC(C)(C)OC2(C)C)cc1.
What is the InChIKey of (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
The InChIKey is ZAMGNOOCUDBHSQ-BWAGFHJFSA-N. The full InChI is InChI=1S/C25H40O4S2/c1-18(8-13-22-24(2,3)29-25(4,5)28-22)21(16-23-30-14-7-15-31-23)27-17-19-9-11-20(26-6)12-10-19/h9-12,18,21-23H,7-8,13-17H2,1-6H3/t18-,21+,22-/m0/s1.
What are the key properties of (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane?
(5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane has a molecular weight of 468.73 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3S,4R)-5-(1,3-dithian-2-yl)-4-[(4-methoxyphenyl)methoxy]-3-methylpentyl]-2,2,4,4-tetramethyl-1,3-dioxolane is sourced from PubChem (CID 135083461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).