(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione

C29H37NO6 — CID 58336043

About (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione

(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione (PubChem CID 58336043) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione.

Molecular Properties

• Compound Name: (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione
• PubChem CID: 58336043
• Molecular Formula: C29H37NO6
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.26
• IUPAC Name: (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione
• SMILES: CC(C)Oc1ccc(C(=O)CCC(=O)C[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C29H37NO6/c1-20(2)36-25-9-5-21(6-10-25)26(32)11-8-24(31)17-23(19-30-13-3-4-14-30)29(33)22-7-12-27-28(18-22)35-16-15-34-27/h5-7,9-10,12,18,20,23,29,33H,3-4,8,11,13-17,19H2,1-2H3/t23-,29-/m1/s1
• InChIKey: ONCWWRVPTLKUMS-RNWIMVQKSA-N
• XLogP: 4.61
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione?

The IUPAC name of (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione (CID 58336043) is (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione.

What is the SMILES notation for (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione?

The canonical SMILES for (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione is CC(C)Oc1ccc(C(=O)CCC(=O)C[C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione?

The InChIKey is ONCWWRVPTLKUMS-RNWIMVQKSA-N. The full InChI is InChI=1S/C29H37NO6/c1-20(2)36-25-9-5-21(6-10-25)26(32)11-8-24(31)17-23(19-30-13-3-4-14-30)29(33)22-7-12-27-28(18-22)35-16-15-34-27/h5-7,9-10,12,18,20,23,29,33H,3-4,8,11,13-17,19H2,1-2H3/t23-,29-/m1/s1.

What are the key properties of (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione?

(6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione has a molecular weight of 495.62 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-1-(4-propan-2-yloxyphenyl)-6-(pyrrolidin-1-ylmethyl)heptane-1,4-dione is sourced from PubChem (CID 58336043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).