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

C26H42NO10P — CID 134876727

IUPACN-[(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
SMILESCCOP(=O)(OCC)[C@@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C26H42NO10P/c1-8-32-38(29,33-9-2)20(17-30-15-18-13-11-10-12-14-18)27(28)23-22-26(7,37-25(5,6)36-22)21(34-23)19-16-31-24(3,4)35-19/h10-14,19-23,28H,8-9,15-17H2,1-7H3/t19-,20+,21-,22-,23+,26+/m1/s1
InChIKeyAAOPYCKRBYYBRP-MFBHHYSYSA-N
MW559.59 g/mol
LogP4.27
Rot. Bonds12

About 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

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 (PubChem CID 134876727) has the molecular formula C26H42NO10P and a molecular weight of 559.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID134876727
Molecular FormulaC26H42NO10P
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC NameN-[(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
SMILESCCOP(=O)(OCC)[C@@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C26H42NO10P/c1-8-32-38(29,33-9-2)20(17-30-15-18-13-11-10-12-14-18)27(28)23-22-26(7,37-25(5,6)36-22)21(34-23)19-16-31-24(3,4)35-19/h10-14,19-23,28H,8-9,15-17H2,1-7H3/t19-,20+,21-,22-,23+,26+/m1/s1
InChIKeyAAOPYCKRBYYBRP-MFBHHYSYSA-N
XLogP4.27
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.59
LogP ≤ 54.27
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'}

Analyze 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 with MolForge

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Related Compounds

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
6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a-(phenylmethoxymethyl)-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 123850397
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxymethyl)-4,5-dihydro-1,2-oxazole
CID 10589665
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-2,3-dimethyl-5-phenylmethoxypentan-2-yl] carbamate
CID 151727457
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(1,3-dioxolan-2-ylmethyl)-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101027808

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(OCC)[C@@H](COCc1ccccc1)N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is AAOPYCKRBYYBRP-MFBHHYSYSA-N. The full InChI is InChI=1S/C26H42NO10P/c1-8-32-38(29,33-9-2)20(17-30-15-18-13-11-10-12-14-18)27(28)23-22-26(7,37-25(5,6)36-22)21(34-23)19-16-31-24(3,4)35-19/h10-14,19-23,28H,8-9,15-17H2,1-7H3/t19-,20+,21-,22-,23+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 559.59 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134876727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).