(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

C22H28NO6P — CID 11532118

IUPAC(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
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](P(=O)(OCc2ccccc2)OCc2ccccc2)N1O
InChIInChI=1S/C22H28NO6P/c1-16-19-20(29-22(2,3)28-19)21(23(16)24)30(25,26-14-17-10-6-4-7-11-17)27-15-18-12-8-5-9-13-18/h4-13,16,19-21,24H,14-15H2,1-3H3/t16-,19+,20+,21-/m0/s1
InChIKeyHJVPTZQCBFMEEH-ZXNZYJFHSA-N
MW433.44 g/mol
LogP4.55
Rot. Bonds7

About (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

(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 (PubChem CID 11532118) has the molecular formula C22H28NO6P and a molecular weight of 433.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11532118
Molecular FormulaC22H28NO6P
Molecular Weight433.44 g/mol
Exact Mass433.17
IUPAC Name(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
SMILESC[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](P(=O)(OCc2ccccc2)OCc2ccccc2)N1O
InChIInChI=1S/C22H28NO6P/c1-16-19-20(29-22(2,3)28-19)21(23(16)24)30(25,26-14-17-10-6-4-7-11-17)27-15-18-12-8-5-9-13-18/h4-13,16,19-21,24H,14-15H2,1-3H3/t16-,19+,20+,21-/m0/s1
InChIKeyHJVPTZQCBFMEEH-ZXNZYJFHSA-N
XLogP4.55
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 101099052
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
(3aS,4R,6aR)-5-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 135078212
(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
benzyl (3aS,4S,6S,6aR)-4-(2-diethoxyphosphorylethyl)-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 102374133

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](P(=O)(OCc2ccccc2)OCc2ccccc2)N1O.
What is the InChIKey of (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?
The InChIKey is HJVPTZQCBFMEEH-ZXNZYJFHSA-N. The full InChI is InChI=1S/C22H28NO6P/c1-16-19-20(29-22(2,3)28-19)21(23(16)24)30(25,26-14-17-10-6-4-7-11-17)27-15-18-12-8-5-9-13-18/h4-13,16,19-21,24H,14-15H2,1-3H3/t16-,19+,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.44 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11532118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).