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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine

C29H48NO10P — CID 134926952

IUPACN-[(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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)[C@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C29H48NO10P/c1-26(2,3)39-41(32,40-27(4,5)6)21(18-33-16-19-14-12-11-13-15-19)30(31)25-24-23(37-29(9,10)38-24)22(35-25)20-17-34-28(7,8)36-20/h11-15,20-25,31H,16-18H2,1-10H3/t20-,21-,22-,23+,24+,25+/m1/s1
InChIKeyLWMMBHRUZNJGNB-CRLGVJNESA-N
MW601.67 g/mol
LogP5.44
Rot. Bonds10

About 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine

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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine (PubChem CID 134926952) has the molecular formula C29H48NO10P and a molecular weight of 601.67 g/mol. Its IUPAC name is 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine.

Molecular Properties

Compound NameN-[(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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine
PubChem CID134926952
Molecular FormulaC29H48NO10P
Molecular Weight601.67 g/mol
Exact Mass601.30
IUPAC NameN-[(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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)[C@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C29H48NO10P/c1-26(2,3)39-41(32,40-27(4,5)6)21(18-33-16-19-14-12-11-13-15-19)30(31)25-24-23(37-29(9,10)38-24)22(35-25)20-17-34-28(7,8)36-20/h11-15,20-25,31H,16-18H2,1-10H3/t20-,21-,22-,23+,24+,25+/m1/s1
InChIKeyLWMMBHRUZNJGNB-CRLGVJNESA-N
XLogP5.44
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine?
The IUPAC name of 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine (CID 134926952) is 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine.
What is the SMILES notation for 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine?
The canonical SMILES for 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine is CC(C)(C)OP(=O)(OC(C)(C)C)[C@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine?
The InChIKey is LWMMBHRUZNJGNB-CRLGVJNESA-N. The full InChI is InChI=1S/C29H48NO10P/c1-26(2,3)39-41(32,40-27(4,5)6)21(18-33-16-19-14-12-11-13-15-19)30(31)25-24-23(37-29(9,10)38-24)22(35-25)20-17-34-28(7,8)36-20/h11-15,20-25,31H,16-18H2,1-10H3/t20-,21-,22-,23+,24+,25+/m1/s1.
What are the key properties of 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine?
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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine has a molecular weight of 601.67 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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[(2-methylpropan-2-yl)oxy]phosphoryl]-2-phenylmethoxyethyl]hydroxylamine is sourced from PubChem (CID 134926952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).