(3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]

C29H38NO9P — CID 23258457

IUPAC(3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]
SMILESCC1(C)OC[C@H]([C@H]2O[C@@]3(CCC(P(=O)(OCc4ccccc4)OCc4ccccc4)N3O)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C29H38NO9P/c1-27(2)33-19-22(36-27)24-25-26(39-28(3,4)37-25)29(38-24)16-15-23(30(29)31)40(32,34-17-20-11-7-5-8-12-20)35-18-21-13-9-6-10-14-21/h5-14,22-26,31H,15-19H2,1-4H3/t22-,23?,24-,25+,26+,29+/m1/s1
InChIKeySXJFEMOLGAJFLS-VUVLJMKHSA-N
MW575.60 g/mol
LogP5.19
Rot. Bonds8

About (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]

(3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine] (PubChem CID 23258457) has the molecular formula C29H38NO9P and a molecular weight of 575.60 g/mol. Its IUPAC name is (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine].

Molecular Properties

Compound Name(3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]
PubChem CID23258457
Molecular FormulaC29H38NO9P
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Name(3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]
SMILESCC1(C)OC[C@H]([C@H]2O[C@@]3(CCC(P(=O)(OCc4ccccc4)OCc4ccccc4)N3O)[C@H]3OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C29H38NO9P/c1-27(2)33-19-22(36-27)24-25-26(39-28(3,4)37-25)29(38-24)16-15-23(30(29)31)40(32,34-17-20-11-7-5-8-12-20)35-18-21-13-9-6-10-14-21/h5-14,22-26,31H,15-19H2,1-4H3/t22-,23?,24-,25+,26+,29+/m1/s1
InChIKeySXJFEMOLGAJFLS-VUVLJMKHSA-N
XLogP5.19
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine] with MolForge

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Related Compounds

(3aR,4S,6S,6aR)-4-bis(phenylmethoxy)phosphoryl-5-hydroxy-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11532118
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134876693
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-diethoxyphosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134876727
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134876796
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine
CID 134876895
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134877012
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-bis(phenylmethoxy)phosphoryl-2-methylpropyl]hydroxylamine
CID 134877044
N-[(3aS,4R,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]-N-[(1S)-1-bis(phenylmethoxy)phosphorylethyl]hydroxylamine
CID 134877576
N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134883947
N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1R)-1-bis(phenylmethoxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134883948
N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1S)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134926949
N-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(1R)-1-di(propan-2-yloxy)phosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134926950

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]?
The IUPAC name of (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine] (CID 23258457) is (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine].
What is the SMILES notation for (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]?
The canonical SMILES for (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine] is CC1(C)OC[C@H]([C@H]2O[C@@]3(CCC(P(=O)(OCc4ccccc4)OCc4ccccc4)N3O)[C@H]3OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]?
The InChIKey is SXJFEMOLGAJFLS-VUVLJMKHSA-N. The full InChI is InChI=1S/C29H38NO9P/c1-27(2)33-19-22(36-27)24-25-26(39-28(3,4)37-25)29(38-24)16-15-23(30(29)31)40(32,34-17-20-11-7-5-8-12-20)35-18-21-13-9-6-10-14-21/h5-14,22-26,31H,15-19H2,1-4H3/t22-,23?,24-,25+,26+,29+/m1/s1.
What are the key properties of (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine]?
(3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine] has a molecular weight of 575.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,6aS)-5'-bis(phenylmethoxy)phosphoryl-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1'-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-pyrrolidine] is sourced from PubChem (CID 23258457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).