(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol

C35H59NO5 — CID 11455912

About (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol

(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol (PubChem CID 11455912) has the molecular formula C35H59NO5 and a molecular weight of 573.86 g/mol. Its IUPAC name is (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
• PubChem CID: 11455912
• Molecular Formula: C35H59NO5
• Molecular Weight: 573.86 g/mol
• Exact Mass: 573.44
• IUPAC Name: (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
• SMILES: CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
• InChI: InChI=1S/C35H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36-30(25-27-37)31-32(38-28-29-23-20-19-21-24-29)33-34(39-31)41-35(2,3)40-33/h11-12,19-21,23-24,30-34,36-37H,4-10,13-18,22,25-28H2,1-3H3/b12-11-/t30-,31+,32-,33+,34+/m0/s1
• InChIKey: YOKLAVKMGXOLSX-JUUKDATCSA-N
• XLogP: 7.83
• TPSA: 69.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.86
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?

The IUPAC name of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol (CID 11455912) is (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol.

What is the SMILES notation for (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?

The canonical SMILES for (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol is CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.

What is the InChIKey of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?

The InChIKey is YOKLAVKMGXOLSX-JUUKDATCSA-N. The full InChI is InChI=1S/C35H59NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-36-30(25-27-37)31-32(38-28-29-23-20-19-21-24-29)33-34(39-31)41-35(2,3)40-33/h11-12,19-21,23-24,30-34,36-37H,4-10,13-18,22,25-28H2,1-3H3/b12-11-/t30-,31+,32-,33+,34+/m0/s1.

What are the key properties of (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol?

(3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol has a molecular weight of 573.86 g/mol, XLogP of 7.83, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(Z)-octadec-9-enyl]amino]propan-1-ol is sourced from PubChem (CID 11455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).