(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide

C12H16O9P2 — CID 11291516

IUPAC(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide
SMILESC[C@]12CO[C@H](c3ccccc3)O[C@@H]1COP(=O)(O)OP(=O)(O)O2
InChIInChI=1S/C12H16O9P2/c1-12-8-17-11(9-5-3-2-4-6-9)19-10(12)7-18-22(13,14)21-23(15,16)20-12/h2-6,10-11H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-,11+,12+/m1/s1
InChIKeyQTFWQKCZHKDUBI-WOPDTQHZSA-N
MW366.20 g/mol
LogP2.12
Rot. Bonds1

About (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide

(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide (PubChem CID 11291516) has the molecular formula C12H16O9P2 and a molecular weight of 366.20 g/mol. Its IUPAC name is (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide.

Molecular Properties

Compound Name(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide
PubChem CID11291516
Molecular FormulaC12H16O9P2
Molecular Weight366.20 g/mol
Exact Mass366.03
IUPAC Name(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide
SMILESC[C@]12CO[C@H](c3ccccc3)O[C@@H]1COP(=O)(O)OP(=O)(O)O2
InChIInChI=1S/C12H16O9P2/c1-12-8-17-11(9-5-3-2-4-6-9)19-10(12)7-18-22(13,14)21-23(15,16)20-12/h2-6,10-11H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-,11+,12+/m1/s1
InChIKeyQTFWQKCZHKDUBI-WOPDTQHZSA-N
XLogP2.12
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide with MolForge

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Related Compounds

(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231
(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 86628866
1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone
CID 16720781
(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol
CID 11222143
4-ethenyl-5,5-dimethyl-2-phenyl-1,3-dioxane
CID 68896314
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
2-phenyl-1,3-dioxolan-4-ol
CID 23288237
[(4S)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 10726056
methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate
CID 11440758
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
2,4-dihydroxy-6-phenyl-1,5,2λ5,4λ5-dioxadiphosphinane 2,4-dioxide
CID 129197717
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331

Frequently Asked Questions

What is the IUPAC name of (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide?
The IUPAC name of (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide (CID 11291516) is (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide.
What is the SMILES notation for (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide?
The canonical SMILES for (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide is C[C@]12CO[C@H](c3ccccc3)O[C@@H]1COP(=O)(O)OP(=O)(O)O2.
What is the InChIKey of (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide?
The InChIKey is QTFWQKCZHKDUBI-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H16O9P2/c1-12-8-17-11(9-5-3-2-4-6-9)19-10(12)7-18-22(13,14)21-23(15,16)20-12/h2-6,10-11H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-,11+,12+/m1/s1.
What are the key properties of (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide?
(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide has a molecular weight of 366.20 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide is sourced from PubChem (CID 11291516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).