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

C29H40NO9P — CID 134877576

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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine
SMILESC[C@@H](N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H40NO9P/c1-20(40(32,34-17-21-13-9-7-10-14-21)35-18-22-15-11-8-12-16-22)30(31)26-25-29(6,39-28(4,5)38-25)24(36-26)23-19-33-27(2,3)37-23/h7-16,20,23-26,31H,17-19H2,1-6H3/t20-,23+,24+,25+,26-,29-/m0/s1
InChIKeyHBLQEDZRYUHULH-FYAAUTSISA-N
MW577.61 g/mol
LogP5.44
Rot. Bonds10

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-bis(phenylmethoxy)phosphorylethyl]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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine (PubChem CID 134877576) has the molecular formula C29H40NO9P and a molecular weight of 577.61 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-bis(phenylmethoxy)phosphorylethyl]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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine
PubChem CID134877576
Molecular FormulaC29H40NO9P
Molecular Weight577.61 g/mol
Exact Mass577.24
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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine
SMILESC[C@@H](N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H40NO9P/c1-20(40(32,34-17-21-13-9-7-10-14-21)35-18-22-15-11-8-12-16-22)30(31)26-25-29(6,39-28(4,5)38-25)24(36-26)23-19-33-27(2,3)37-23/h7-16,20,23-26,31H,17-19H2,1-6H3/t20-,23+,24+,25+,26-,29-/m0/s1
InChIKeyHBLQEDZRYUHULH-FYAAUTSISA-N
XLogP5.44
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-bis(phenylmethoxy)phosphorylethyl]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-diethoxyphosphoryl-2-phenylmethoxyethyl]hydroxylamine
CID 134876727
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
(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
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
(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
(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
2-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoroethanone
CID 10939096
benzyl-[(2S,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 56986144
[(3aS,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] (2S)-2,4-dibenzyl-5-oxo-5-[(3-oxo-3-phenylmethoxypropyl)amino]pentanoate
CID 57047290
phenyl N-[1-bis(phenylmethoxy)phosphorylethyl]-N-hydroxycarbamate
CID 10527113
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279

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-bis(phenylmethoxy)phosphorylethyl]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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine (CID 134877576) 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-bis(phenylmethoxy)phosphorylethyl]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-bis(phenylmethoxy)phosphorylethyl]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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine is C[C@@H](N(O)[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@]2(C)OC(C)(C)O[C@H]12)P(=O)(OCc1ccccc1)OCc1ccccc1.
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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine?
The InChIKey is HBLQEDZRYUHULH-FYAAUTSISA-N. The full InChI is InChI=1S/C29H40NO9P/c1-20(40(32,34-17-21-13-9-7-10-14-21)35-18-22-15-11-8-12-16-22)30(31)26-25-29(6,39-28(4,5)38-25)24(36-26)23-19-33-27(2,3)37-23/h7-16,20,23-26,31H,17-19H2,1-6H3/t20-,23+,24+,25+,26-,29-/m0/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-bis(phenylmethoxy)phosphorylethyl]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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine has a molecular weight of 577.61 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-bis(phenylmethoxy)phosphorylethyl]hydroxylamine is sourced from PubChem (CID 134877576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).