(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C25H28O5S — CID 102491441

IUPAC(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC#CCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1SCC
InChIInChI=1S/C25H28O5S/c1-3-15-26-23-22(27-16-18-11-7-5-8-12-18)21-20(29-25(23)31-4-2)17-28-24(30-21)19-13-9-6-10-14-19/h1,5-14,20-25H,4,15-17H2,2H3/t20-,21-,22+,23-,24?,25+/m1/s1
InChIKeyAVTJANSNKYRFKV-DQZWSBCQSA-N
MW440.56 g/mol
LogP4.18
Rot. Bonds8

About (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 102491441) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID102491441
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC#CCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1SCC
InChIInChI=1S/C25H28O5S/c1-3-15-26-23-22(27-16-18-11-7-5-8-12-18)21-20(29-25(23)31-4-2)17-28-24(30-21)19-13-9-6-10-14-19/h1,5-14,20-25H,4,15-17H2,2H3/t20-,21-,22+,23-,24?,25+/m1/s1
InChIKeyAVTJANSNKYRFKV-DQZWSBCQSA-N
XLogP4.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Launch Full Analysis

Related Compounds

(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629
(2R,4aR,6S,7R,8S,8aR)-8-[[3-(bromomethyl)phenyl]methoxy]-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10745889
6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 72975874
(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-2-phenyl-6-phenylsulfanyl-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102349965
(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 121396127
(4aR,6S,7S,8S,8aR)-6-[[(4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 132532328
(2R,4aR,6R,7S,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11343568
(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 101414844
(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745
(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 24814328
(4aR,6R,7S,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102574503

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 102491441) is (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C#CCO[C@@H]1[C@@H](OCc2ccccc2)[C@@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1SCC.
What is the InChIKey of (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is AVTJANSNKYRFKV-DQZWSBCQSA-N. The full InChI is InChI=1S/C25H28O5S/c1-3-15-26-23-22(27-16-18-11-7-5-8-12-18)21-20(29-25(23)31-4-2)17-28-24(30-21)19-13-9-6-10-14-19/h1,5-14,20-25H,4,15-17H2,2H3/t20-,21-,22+,23-,24?,25+/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 440.56 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-7-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 102491441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).