(3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one

C28H41NO6 — CID 67705910

About (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one

(3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one (PubChem CID 67705910) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one
• PubChem CID: 67705910
• Molecular Formula: C28H41NO6
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.29
• IUPAC Name: (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one
• SMILES: COCCCOc1cc(CC2=C[C@](N)([C@@H]3C[C@@H](C(C)C)C(=O)O3)CC=C2C)ccc1OCCCO
• InChI: InChI=1S/C28H41NO6/c1-19(2)23-17-26(35-27(23)31)28(29)10-9-20(3)22(18-28)15-21-7-8-24(33-13-5-11-30)25(16-21)34-14-6-12-32-4/h7-9,16,18-19,23,26,30H,5-6,10-15,17,29H2,1-4H3/t23-,26-,28-/m0/s1
• InChIKey: UDMTXFHVGMJAKX-WSHBGFIESA-N
• XLogP: 3.97
• TPSA: 100.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one?

The IUPAC name of (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one (CID 67705910) is (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one.

What is the SMILES notation for (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one?

The canonical SMILES for (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(CC2=C[C@](N)([C@@H]3C[C@@H](C(C)C)C(=O)O3)CC=C2C)ccc1OCCCO.

What is the InChIKey of (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one?

The InChIKey is UDMTXFHVGMJAKX-WSHBGFIESA-N. The full InChI is InChI=1S/C28H41NO6/c1-19(2)23-17-26(35-27(23)31)28(29)10-9-20(3)22(18-28)15-21-7-8-24(33-13-5-11-30)25(16-21)34-14-6-12-32-4/h7-9,16,18-19,23,26,30H,5-6,10-15,17,29H2,1-4H3/t23-,26-,28-/m0/s1.

What are the key properties of (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one?

(3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one has a molecular weight of 487.64 g/mol, XLogP of 3.97, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[(1S)-1-amino-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylcyclohexa-2,4-dien-1-yl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 67705910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).