(2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol

C28H31O8P — CID 10369601

IUPAC(2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol
SMILESO=[P@@]1(OCc2ccccc2)OC[C@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C28H31O8P/c29-24-26(32-16-20-10-4-1-5-11-20)23-19-35-37(31,34-18-22-14-8-3-9-15-22)36-27(23)25(30)28(24)33-17-21-12-6-2-7-13-21/h1-15,23-30H,16-19H2/t23-,24+,25-,26-,27+,28-,37+/m0/s1
InChIKeyFYCMOLZDTIVNMF-PBKDYCDKSA-N
MW526.52 g/mol
LogP4.25
Rot. Bonds9

About (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol

(2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol (PubChem CID 10369601) has the molecular formula C28H31O8P and a molecular weight of 526.52 g/mol. Its IUPAC name is (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol.

Molecular Properties

Compound Name(2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol
PubChem CID10369601
Molecular FormulaC28H31O8P
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name(2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol
SMILESO=[P@@]1(OCc2ccccc2)OC[C@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C28H31O8P/c29-24-26(32-16-20-10-4-1-5-11-20)23-19-35-37(31,34-18-22-14-8-3-9-15-22)36-27(23)25(30)28(24)33-17-21-12-6-2-7-13-21/h1-15,23-30H,16-19H2/t23-,24+,25-,26-,27+,28-,37+/m0/s1
InChIKeyFYCMOLZDTIVNMF-PBKDYCDKSA-N
XLogP4.25
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol with MolForge

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Related Compounds

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(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
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3-[[(1R,3S,5S,6R,7R,8S,9S)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3lambda5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
CID 10843322
3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
CID 23228714
(1R,2S,3S,4R,5R,6S)-4,5-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,6-bis(phenylmethoxy)cyclohexane-1,2-diol
CID 11297106
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2-phenylmethoxy-5-prop-2-enyl-1,3,2lambda5-dioxaphosphinane 2-oxide
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CID 167585367

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol?
The IUPAC name of (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol (CID 10369601) is (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol.
What is the SMILES notation for (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol?
The canonical SMILES for (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol is O=[P@@]1(OCc2ccccc2)OC[C@H]2[C@H](OCc3ccccc3)[C@@H](O)[C@H](OCc3ccccc3)[C@@H](O)[C@@H]2O1.
What is the InChIKey of (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol?
The InChIKey is FYCMOLZDTIVNMF-PBKDYCDKSA-N. The full InChI is InChI=1S/C28H31O8P/c29-24-26(32-16-20-10-4-1-5-11-20)23-19-35-37(31,34-18-22-14-8-3-9-15-22)36-27(23)25(30)28(24)33-17-21-12-6-2-7-13-21/h1-15,23-30H,16-19H2/t23-,24+,25-,26-,27+,28-,37+/m0/s1.
What are the key properties of (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol?
(2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol has a molecular weight of 526.52 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5S,6R,7S,8R,8aR)-2-oxo-2,5,7-tris(phenylmethoxy)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3,2]dioxaphosphinine-6,8-diol is sourced from PubChem (CID 10369601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).