1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone

C27H26O6S2 — CID 10391614

IUPAC1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone
SMILESO=C(C(Sc1ccccc1)Sc1ccccc1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C27H26O6S2/c28-21-22(29)25(32-20-16-31-26(33-24(20)21)17-10-4-1-5-11-17)23(30)27(34-18-12-6-2-7-13-18)35-19-14-8-3-9-15-19/h1-15,20-22,24-29H,16H2/t20-,21-,22-,24+,25-,26+/m1/s1
InChIKeyHZVYUBODMHCMQZ-GGIDKDHVSA-N
MW510.63 g/mol
LogP4.07
Rot. Bonds7

About 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone

1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone (PubChem CID 10391614) has the molecular formula C27H26O6S2 and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone
PubChem CID10391614
Molecular FormulaC27H26O6S2
Molecular Weight510.63 g/mol
Exact Mass510.12
IUPAC Name1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone
SMILESO=C(C(Sc1ccccc1)Sc1ccccc1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O
InChIInChI=1S/C27H26O6S2/c28-21-22(29)25(32-20-16-31-26(33-24(20)21)17-10-4-1-5-11-17)23(30)27(34-18-12-6-2-7-13-18)35-19-14-8-3-9-15-19/h1-15,20-22,24-29H,16H2/t20-,21-,22-,24+,25-,26+/m1/s1
InChIKeyHZVYUBODMHCMQZ-GGIDKDHVSA-N
XLogP4.07
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone?
The IUPAC name of 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone (CID 10391614) is 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone.
What is the SMILES notation for 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone?
The canonical SMILES for 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone is O=C(C(Sc1ccccc1)Sc1ccccc1)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone?
The InChIKey is HZVYUBODMHCMQZ-GGIDKDHVSA-N. The full InChI is InChI=1S/C27H26O6S2/c28-21-22(29)25(32-20-16-31-26(33-24(20)21)17-10-4-1-5-11-17)23(30)27(34-18-12-6-2-7-13-18)35-19-14-8-3-9-15-19/h1-15,20-22,24-29H,16H2/t20-,21-,22-,24+,25-,26+/m1/s1.
What are the key properties of 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone?
1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone has a molecular weight of 510.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2,2-bis(phenylsulfanyl)ethanone is sourced from PubChem (CID 10391614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).