(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane

C46H58O10P2 — CID 159126661

IUPAC(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
SMILESCCOP(=O)(OCC)[C@@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2.CCOP(=O)(OCC)[C@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/2C23H29O5P/c2*1-3-25-29(24,26-4-2)20-15-16-23(17-20)27-21(18-11-7-5-8-12-18)22(28-23)19-13-9-6-10-14-19/h2*5-14,20-22H,3-4,15-17H2,1-2H3/t20-,21+,22+;20-,21-,22-/m10/s1
InChIKeyKGJCXUPKYRHQMH-BEZFACBCSA-N
MW832.91 g/mol
LogP12.06
Rot. Bonds14

About (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane

(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 159126661) has the molecular formula C46H58O10P2 and a molecular weight of 832.91 g/mol. Its IUPAC name is (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
PubChem CID159126661
Molecular FormulaC46H58O10P2
Molecular Weight832.91 g/mol
Exact Mass832.35
IUPAC Name(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
SMILESCCOP(=O)(OCC)[C@@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2.CCOP(=O)(OCC)[C@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/2C23H29O5P/c2*1-3-25-29(24,26-4-2)20-15-16-23(17-20)27-21(18-11-7-5-8-12-18)22(28-23)19-13-9-6-10-14-19/h2*5-14,20-22H,3-4,15-17H2,1-2H3/t20-,21+,22+;20-,21-,22-/m10/s1
InChIKeyKGJCXUPKYRHQMH-BEZFACBCSA-N
XLogP12.06
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.91
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane with MolForge

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Related Compounds

[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124
trans-(1R,3S)-3-diethoxyphosphoryl-1-(2-trityl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 10030329
(2R,6R)-2-diethoxyphosphoryl-6-phenylpiperidine
CID 11335470
(3R,5S)-3-diethoxyphosphoryl-2-methyl-5-phenyl-1,2-oxazolidine
CID 102384469
(2R,3S)-2-diethoxyphosphoryl-2-methyl-3-phenylpyrrolidine
CID 11398376
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
5-diethoxyphosphoryl-2-phenyl-3,4-dihydro-2H-pyran
CID 11748465
[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
CID 101053260
5-diethoxyphosphoryl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 3848592
7,7-bis(diethoxyphosphoryl)-5-phenyl-1,2,3,5,6,8-hexahydropyrrolizine
CID 102336259
2-diethoxyphosphoryl-1-phenylpyrrolidine
CID 134967267

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane (CID 159126661) is (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane is CCOP(=O)(OCC)[C@@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2.CCOP(=O)(OCC)[C@H]1CCC2(C1)O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2.
What is the InChIKey of (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is KGJCXUPKYRHQMH-BEZFACBCSA-N. The full InChI is InChI=1S/2C23H29O5P/c2*1-3-25-29(24,26-4-2)20-15-16-23(17-20)27-21(18-11-7-5-8-12-18)22(28-23)19-13-9-6-10-14-19/h2*5-14,20-22H,3-4,15-17H2,1-2H3/t20-,21+,22+;20-,21-,22-/m10/s1.
What are the key properties of (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane?
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 832.91 g/mol, XLogP of 12.06, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 159126661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).