(2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol

C30H35NO4 — CID 11431419

About (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol

(2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 11431419) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
• PubChem CID: 11431419
• Molecular Formula: C30H35NO4
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.26
• IUPAC Name: (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
• SMILES: CC[C@@H]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CC[C@@H](C)C3)cc2)[C@@H]1c1ccc(O)cc1
• InChI: InChI=1S/C30H35NO4/c1-3-26-27-18-24(33)10-13-28(27)35-30(29(26)21-4-8-23(32)9-5-21)22-6-11-25(12-7-22)34-17-16-31-15-14-20(2)19-31/h4-13,18,20,26,29-30,32-33H,3,14-17,19H2,1-2H3/t20-,26-,29-,30-/m1/s1
• InChIKey: RTSMCEZGMOXKJH-CWJIZJIOSA-N
• XLogP: 6.23
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?

The IUPAC name of (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 11431419) is (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol.

What is the SMILES notation for (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?

The canonical SMILES for (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol is CC[C@@H]1c2cc(O)ccc2O[C@H](c2ccc(OCCN3CC[C@@H](C)C3)cc2)[C@@H]1c1ccc(O)cc1.

What is the InChIKey of (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?

The InChIKey is RTSMCEZGMOXKJH-CWJIZJIOSA-N. The full InChI is InChI=1S/C30H35NO4/c1-3-26-27-18-24(33)10-13-28(27)35-30(29(26)21-4-8-23(32)9-5-21)22-6-11-25(12-7-22)34-17-16-31-15-14-20(2)19-31/h4-13,18,20,26,29-30,32-33H,3,14-17,19H2,1-2H3/t20-,26-,29-,30-/m1/s1.

What are the key properties of (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?

(2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 473.61 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 11431419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).