(3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol

C30H35NO6 — CID 135041589

About (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol

(3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol (PubChem CID 135041589) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol.

Molecular Properties

• Compound Name: (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
• PubChem CID: 135041589
• Molecular Formula: C30H35NO6
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.25
• IUPAC Name: (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
• SMILES: CC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(NOCc3ccccc3)C(O)[C@H]2O1
• InChI: InChI=1S/C30H35NO6/c1-30(2)36-27-25(32)24(31-35-20-23-16-10-5-11-17-23)26(33-18-21-12-6-3-7-13-21)28(29(27)37-30)34-19-22-14-8-4-9-15-22/h3-17,24-29,31-32H,18-20H2,1-2H3/t24?,25?,26-,27+,28+,29+/m0/s1
• InChIKey: HJQPHKYVCSVMAW-QHHRPNEZSA-N
• XLogP: 4.14
• TPSA: 78.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?

The IUPAC name of (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol (CID 135041589) is (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol.

What is the SMILES notation for (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?

The canonical SMILES for (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(NOCc3ccccc3)C(O)[C@H]2O1.

What is the InChIKey of (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?

The InChIKey is HJQPHKYVCSVMAW-QHHRPNEZSA-N. The full InChI is InChI=1S/C30H35NO6/c1-30(2)36-27-25(32)24(31-35-20-23-16-10-5-11-17-23)26(33-18-21-12-6-3-7-13-21)28(29(27)37-30)34-19-22-14-8-4-9-15-22/h3-17,24-29,31-32H,18-20H2,1-2H3/t24?,25?,26-,27+,28+,29+/m0/s1.

What are the key properties of (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol?

(3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol has a molecular weight of 505.61 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,6S,7R,7aS)-2,2-dimethyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxyamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 135041589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).