(4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

C25H32O5S — CID 15888070

IUPAC(4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCC1(C)OC[C@@H]2O[C@H](CSc3ccccc3)[C@@H](OCCCOCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C25H32O5S/c1-25(2)28-17-21-24(30-25)23(22(29-21)18-31-20-12-7-4-8-13-20)27-15-9-14-26-16-19-10-5-3-6-11-19/h3-8,10-13,21-24H,9,14-18H2,1-2H3/t21-,22+,23+,24+/m0/s1
InChIKeyDZJWNPJEFKFFOI-OLKYXYMISA-N
MW444.59 g/mol
LogP4.69
Rot. Bonds10

About (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine

(4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (PubChem CID 15888070) has the molecular formula C25H32O5S and a molecular weight of 444.59 g/mol. Its IUPAC name is (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
PubChem CID15888070
Molecular FormulaC25H32O5S
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC Name(4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
SMILESCC1(C)OC[C@@H]2O[C@H](CSc3ccccc3)[C@@H](OCCCOCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C25H32O5S/c1-25(2)28-17-21-24(30-25)23(22(29-21)18-31-20-12-7-4-8-13-20)27-15-9-14-26-16-19-10-5-3-6-11-19/h3-8,10-13,21-24H,9,14-18H2,1-2H3/t21-,22+,23+,24+/m0/s1
InChIKeyDZJWNPJEFKFFOI-OLKYXYMISA-N
XLogP4.69
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The IUPAC name of (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine (CID 15888070) is (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The canonical SMILES for (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is CC1(C)OC[C@@H]2O[C@H](CSc3ccccc3)[C@@H](OCCCOCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
The InChIKey is DZJWNPJEFKFFOI-OLKYXYMISA-N. The full InChI is InChI=1S/C25H32O5S/c1-25(2)28-17-21-24(30-25)23(22(29-21)18-31-20-12-7-4-8-13-20)27-15-9-14-26-16-19-10-5-3-6-11-19/h3-8,10-13,21-24H,9,14-18H2,1-2H3/t21-,22+,23+,24+/m0/s1.
What are the key properties of (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine?
(4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine has a molecular weight of 444.59 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7S,7aR)-2,2-dimethyl-7-(3-phenylmethoxypropoxy)-6-(phenylsulfanylmethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine is sourced from PubChem (CID 15888070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).