(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one

C41H52O5 — CID 163102221

About (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one

(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one (PubChem CID 163102221) has the molecular formula C41H52O5 and a molecular weight of 624.86 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one.

Molecular Properties

• Compound Name: (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
• PubChem CID: 163102221
• Molecular Formula: C41H52O5
• Molecular Weight: 624.86 g/mol
• Exact Mass: 624.38
• IUPAC Name: (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one
• SMILES: CCCCCc1ccccc1CCCCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(OCc2ccc3cc(O)ccc3c2)c1
• InChI: InChI=1S/C41H52O5/c1-3-4-8-13-33-15-11-12-16-34(33)14-9-6-5-7-10-17-37(42)29-39(44)23-19-31-20-25-40(45-2)41(27-31)46-30-32-18-21-36-28-38(43)24-22-35(36)26-32/h11-12,15-16,18,20-22,24-28,37,42-43H,3-10,13-14,17,19,23,29-30H2,1-2H3/t37-/m0/s1
• InChIKey: CUXYKEZJWYQINB-QNGWXLTQSA-N
• XLogP: 9.70
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.86
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one?

The IUPAC name of (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one (CID 163102221) is (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one.

What is the SMILES notation for (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one?

The canonical SMILES for (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one is CCCCCc1ccccc1CCCCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(OCc2ccc3cc(O)ccc3c2)c1.

What is the InChIKey of (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one?

The InChIKey is CUXYKEZJWYQINB-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H52O5/c1-3-4-8-13-33-15-11-12-16-34(33)14-9-6-5-7-10-17-37(42)29-39(44)23-19-31-20-25-40(45-2)41(27-31)46-30-32-18-21-36-28-38(43)24-22-35(36)26-32/h11-12,15-16,18,20-22,24-28,37,42-43H,3-10,13-14,17,19,23,29-30H2,1-2H3/t37-/m0/s1.

What are the key properties of (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one?

(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one has a molecular weight of 624.86 g/mol, XLogP of 9.70, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-(2-pentylphenyl)dodecan-3-one is sourced from PubChem (CID 163102221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).