(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C23H29O7P — CID 102353884

IUPAC(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CCP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C23H29O7P/c1-23(2)29-21-20(24)19(28-22(21)30-23)13-14-31(25,26-15-17-9-5-3-6-10-17)27-16-18-11-7-4-8-12-18/h3-12,19-22,24H,13-16H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyKFAFFKSYRCDFNS-GXRSIYKFSA-N
MW448.45 g/mol
LogP4.24
Rot. Bonds9

About (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 102353884) has the molecular formula C23H29O7P and a molecular weight of 448.45 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID102353884
Molecular FormulaC23H29O7P
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CCP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@H]2O1
InChIInChI=1S/C23H29O7P/c1-23(2)29-21-20(24)19(28-22(21)30-23)13-14-31(25,26-15-17-9-5-3-6-10-17)27-16-18-11-7-4-8-12-18/h3-12,19-22,24H,13-16H2,1-2H3/t19-,20-,21-,22-/m1/s1
InChIKeyKFAFFKSYRCDFNS-GXRSIYKFSA-N
XLogP4.24
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
(3aS,5R,6S,6aS)-2,2-dimethyl-5-(triphenylstannylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177429410
2-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 101076928
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
(2R,4aR,6S,7S,8R,8aR)-6-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11027658
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804
2-[3-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propoxy]isoindole-1,3-dione
CID 101241816
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 102353884) is (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](CCP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is KFAFFKSYRCDFNS-GXRSIYKFSA-N. The full InChI is InChI=1S/C23H29O7P/c1-23(2)29-21-20(24)19(28-22(21)30-23)13-14-31(25,26-15-17-9-5-3-6-10-17)27-16-18-11-7-4-8-12-18/h3-12,19-22,24H,13-16H2,1-2H3/t19-,20-,21-,22-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 448.45 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-[2-bis(phenylmethoxy)phosphorylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 102353884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).