(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one

C33H38O6 — CID 163069087

About (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one

(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one (PubChem CID 163069087) has the molecular formula C33H38O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one.

Molecular Properties

• Compound Name: (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one
• PubChem CID: 163069087
• Molecular Formula: C33H38O6
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.27
• IUPAC Name: (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one
• SMILES: CCC[C@@H]1C=CC(O)=C[C@@H]1C[C@H](O)CC(=O)CCc1ccc(OC)c(OCc2ccc3cc(O)ccc3c2)c1
• InChI: InChI=1S/C33H38O6/c1-3-4-24-9-12-29(35)18-27(24)19-31(37)20-30(36)11-6-22-7-14-32(38-2)33(16-22)39-21-23-5-8-26-17-28(34)13-10-25(26)15-23/h5,7-10,12-18,24,27,31,34-35,37H,3-4,6,11,19-21H2,1-2H3/t24-,27-,31+/m1/s1
• InChIKey: ZMHZECRPTHVYIS-LYFPGCHRSA-N
• XLogP: 6.82
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one?

The IUPAC name of (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one (CID 163069087) is (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one.

What is the SMILES notation for (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one?

The canonical SMILES for (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one is CCC[C@@H]1C=CC(O)=C[C@@H]1C[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]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one?

The InChIKey is ZMHZECRPTHVYIS-LYFPGCHRSA-N. The full InChI is InChI=1S/C33H38O6/c1-3-4-24-9-12-29(35)18-27(24)19-31(37)20-30(36)11-6-22-7-14-32(38-2)33(16-22)39-21-23-5-8-26-17-28(34)13-10-25(26)15-23/h5,7-10,12-18,24,27,31,34-35,37H,3-4,6,11,19-21H2,1-2H3/t24-,27-,31+/m1/s1.

What are the key properties of (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one?

(5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one has a molecular weight of 530.66 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-hydroxy-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-6-[(1R,6R)-3-hydroxy-6-propylcyclohexa-2,4-dien-1-yl]hexan-3-one is sourced from PubChem (CID 163069087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).