(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol

C42H64N2O10 — CID 6480999

About (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol

(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol (PubChem CID 6480999) has the molecular formula C42H64N2O10 and a molecular weight of 756.98 g/mol. Its IUPAC name is (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol
• PubChem CID: 6480999
• Molecular Formula: C42H64N2O10
• Molecular Weight: 756.98 g/mol
• Exact Mass: 756.46
• IUPAC Name: (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol
• SMILES: CC1(C)O[C@H]2OC([C@H](CCO)NCCCCCCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
• InChI: InChI=1S/C42H64N2O10/c1-41(2)51-37-35(47-27-29-17-11-9-12-18-29)33(49-39(37)53-41)31(21-25-45)43-23-15-7-5-6-8-16-24-44-32(22-26-46)34-36(48-28-30-19-13-10-14-20-30)38-40(50-34)54-42(3,4)52-38/h9-14,17-20,31-40,43-46H,5-8,15-16,21-28H2,1-4H3/t31-,32-,33?,34?,35-,36-,37+,38+,39+,40+/m0/s1
• InChIKey: OVWBLNFULCQUOT-MFBPVUSRSA-N
• XLogP: 4.93
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol?

The IUPAC name of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol (CID 6480999) is (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol.

What is the SMILES notation for (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol?

The canonical SMILES for (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol is CC1(C)O[C@H]2OC([C@H](CCO)NCCCCCCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.

What is the InChIKey of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol?

The InChIKey is OVWBLNFULCQUOT-MFBPVUSRSA-N. The full InChI is InChI=1S/C42H64N2O10/c1-41(2)51-37-35(47-27-29-17-11-9-12-18-29)33(49-39(37)53-41)31(21-25-45)43-23-15-7-5-6-8-16-24-44-32(22-26-46)34-36(48-28-30-19-13-10-14-20-30)38-40(50-34)54-42(3,4)52-38/h9-14,17-20,31-40,43-46H,5-8,15-16,21-28H2,1-4H3/t31-,32-,33?,34?,35-,36-,37+,38+,39+,40+/m0/s1.

What are the key properties of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol?

(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol has a molecular weight of 756.98 g/mol, XLogP of 4.93, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[8-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]octylamino]propan-1-ol is sourced from PubChem (CID 6480999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).