(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

C27H24O5S — CID 101232752

IUPAC(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@@H]2COC(c3c4ccccc4cc4ccccc34)O[C@H]12
InChIInChI=1S/C27H24O5S/c28-23-24(29)27(33-18-10-2-1-3-11-18)31-21-15-30-26(32-25(21)23)22-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)22/h1-14,21,23-29H,15H2/t21-,23-,24-,25+,26?,27+/m1/s1
InChIKeyRSRKUKYMGVQTFQ-HLQQYQTDSA-N
MW460.55 g/mol
LogP4.65
Rot. Bonds3

About (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (PubChem CID 101232752) has the molecular formula C27H24O5S and a molecular weight of 460.55 g/mol. Its IUPAC name is (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.

Molecular Properties

Compound Name(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
PubChem CID101232752
Molecular FormulaC27H24O5S
Molecular Weight460.55 g/mol
Exact Mass460.13
IUPAC Name(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
SMILESO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@@H]2COC(c3c4ccccc4cc4ccccc34)O[C@H]12
InChIInChI=1S/C27H24O5S/c28-23-24(29)27(33-18-10-2-1-3-11-18)31-21-15-30-26(32-25(21)23)22-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)22/h1-14,21,23-29H,15H2/t21-,23-,24-,25+,26?,27+/m1/s1
InChIKeyRSRKUKYMGVQTFQ-HLQQYQTDSA-N
XLogP4.65
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The IUPAC name of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol (CID 101232752) is (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol.
What is the SMILES notation for (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The canonical SMILES for (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is O[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@@H]2COC(c3c4ccccc4cc4ccccc34)O[C@H]12.
What is the InChIKey of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
The InChIKey is RSRKUKYMGVQTFQ-HLQQYQTDSA-N. The full InChI is InChI=1S/C27H24O5S/c28-23-24(29)27(33-18-10-2-1-3-11-18)31-21-15-30-26(32-25(21)23)22-19-12-6-4-8-16(19)14-17-9-5-7-13-20(17)22/h1-14,21,23-29H,15H2/t21-,23-,24-,25+,26?,27+/m1/s1.
What are the key properties of (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol?
(4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol has a molecular weight of 460.55 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8R,8aR)-2-anthracen-9-yl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol is sourced from PubChem (CID 101232752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).