(2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol

C28H31NO6 — CID 10552605

IUPAC(2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol
SMILESCON[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@]12O
InChIInChI=1S/C28H31NO6/c1-31-29-25-23(32-17-20-11-5-2-6-12-20)24(33-18-21-13-7-3-8-14-21)26-28(25,30)19-34-27(35-26)22-15-9-4-10-16-22/h2-16,23-27,29-30H,17-19H2,1H3/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyRSIPSWJHVZIMEJ-NUFRCSJQSA-N
MW477.56 g/mol
LogP3.54
Rot. Bonds9

About (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol

(2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol (PubChem CID 10552605) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol.

Molecular Properties

Compound Name(2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol
PubChem CID10552605
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name(2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol
SMILESCON[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@]12O
InChIInChI=1S/C28H31NO6/c1-31-29-25-23(32-17-20-11-5-2-6-12-20)24(33-18-21-13-7-3-8-14-21)26-28(25,30)19-34-27(35-26)22-15-9-4-10-16-22/h2-16,23-27,29-30H,17-19H2,1H3/t23-,24-,25+,26+,27-,28+/m1/s1
InChIKeyRSIPSWJHVZIMEJ-NUFRCSJQSA-N
XLogP3.54
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol?
The IUPAC name of (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol (CID 10552605) is (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol.
What is the SMILES notation for (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol?
The canonical SMILES for (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol is CON[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@]12O.
What is the InChIKey of (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol?
The InChIKey is RSIPSWJHVZIMEJ-NUFRCSJQSA-N. The full InChI is InChI=1S/C28H31NO6/c1-31-29-25-23(32-17-20-11-5-2-6-12-20)24(33-18-21-13-7-3-8-14-21)26-28(25,30)19-34-27(35-26)22-15-9-4-10-16-22/h2-16,23-27,29-30H,17-19H2,1H3/t23-,24-,25+,26+,27-,28+/m1/s1.
What are the key properties of (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol?
(2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol has a molecular weight of 477.56 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,5S,6S,7R,7aS)-5-(methoxyamino)-2-phenyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-4H-cyclopenta[d][1,3]dioxin-4a-ol is sourced from PubChem (CID 10552605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).