(2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

C30H42O7 — CID 162874747

About (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

(2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (PubChem CID 162874747) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.

Molecular Properties

• Compound Name: (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
• PubChem CID: 162874747
• Molecular Formula: C30H42O7
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.29
• IUPAC Name: (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
• SMILES: COc1cc(CC[C@H]2C[C@H](O)C[C@H](c3cc(OC)c(O)c(O[C@H]4CC[C@@H](CC(C)C)C4)c3)O2)ccc1O
• InChI: InChI=1S/C30H42O7/c1-18(2)11-20-6-9-23(12-20)37-29-15-21(14-28(35-4)30(29)33)26-17-22(31)16-24(36-26)8-5-19-7-10-25(32)27(13-19)34-3/h7,10,13-15,18,20,22-24,26,31-33H,5-6,8-9,11-12,16-17H2,1-4H3/t20-,22-,23-,24-,26+/m0/s1
• InChIKey: MIKLXMWVIZSBBU-GPXGYFQOSA-N
• XLogP: 5.92
• TPSA: 97.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

The IUPAC name of (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (CID 162874747) is (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.

What is the SMILES notation for (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

The canonical SMILES for (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is COc1cc(CC[C@H]2C[C@H](O)C[C@H](c3cc(OC)c(O)c(O[C@H]4CC[C@@H](CC(C)C)C4)c3)O2)ccc1O.

What is the InChIKey of (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

The InChIKey is MIKLXMWVIZSBBU-GPXGYFQOSA-N. The full InChI is InChI=1S/C30H42O7/c1-18(2)11-20-6-9-23(12-20)37-29-15-21(14-28(35-4)30(29)33)26-17-22(31)16-24(36-26)8-5-19-7-10-25(32)27(13-19)34-3/h7,10,13-15,18,20,22-24,26,31-33H,5-6,8-9,11-12,16-17H2,1-4H3/t20-,22-,23-,24-,26+/m0/s1.

What are the key properties of (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?

(2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol has a molecular weight of 514.66 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is sourced from PubChem (CID 162874747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).