(2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

C30H37NO7S2 — CID 158662136

About (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol

(2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (PubChem CID 158662136) has the molecular formula C30H37NO7S2 and a molecular weight of 587.76 g/mol. Its IUPAC name is (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• PubChem CID: 158662136
• Molecular Formula: C30H37NO7S2
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.20
• IUPAC Name: (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol
• SMILES: O=S(=O)(c1cccc(OC[C@@H](O)CC[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CC=C5)CC3)C2)c1)C1CC1
• InChI: InChI=1S/C30H37NO7S2/c32-25(21-37-26-5-2-6-28(18-26)39(33,34)27-11-12-27)9-7-22-19-30(38-20-22)13-15-31(16-14-30)40(35,36)29-10-8-23-3-1-4-24(23)17-29/h1-3,5-6,8,10,17-18,22,25,27,32H,4,7,9,11-16,19-21H2/t22-,25+/m1/s1
• InChIKey: ICWRYTYAWMGUMA-RDGATRHJSA-N
• XLogP: 3.97
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The IUPAC name of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol (CID 158662136) is (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol.

What is the SMILES notation for (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The canonical SMILES for (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is O=S(=O)(c1cccc(OC[C@@H](O)CC[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CC=C5)CC3)C2)c1)C1CC1.

What is the InChIKey of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

The InChIKey is ICWRYTYAWMGUMA-RDGATRHJSA-N. The full InChI is InChI=1S/C30H37NO7S2/c32-25(21-37-26-5-2-6-28(18-26)39(33,34)27-11-12-27)9-7-22-19-30(38-20-22)13-15-31(16-14-30)40(35,36)29-10-8-23-3-1-4-24(23)17-29/h1-3,5-6,8,10,17-18,22,25,27,32H,4,7,9,11-16,19-21H2/t22-,25+/m1/s1.

What are the key properties of (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol?

(2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol has a molecular weight of 587.76 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-cyclopropylsulfonylphenoxy)-4-[(3R)-8-(3H-inden-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]butan-2-ol is sourced from PubChem (CID 158662136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).