(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

C20H23NO4 — CID 124791528

IUPAC(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESO=C1C[C@]2(CC[C@@H]3[C@H](C(=O)N4CCC[C@H](O)C4)[C@@H]32)Oc2ccccc21
InChIInChI=1S/C20H23NO4/c22-12-4-3-9-21(11-12)19(24)17-14-7-8-20(18(14)17)10-15(23)13-5-1-2-6-16(13)25-20/h1-2,5-6,12,14,17-18,22H,3-4,7-11H2/t12-,14+,17-,18+,20-/m0/s1
InChIKeyDSNPBMKSPWLAQN-XZJWWLTNSA-N
MW341.41 g/mol
LogP2.03
Rot. Bonds1

About (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (PubChem CID 124791528) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.

Molecular Properties

Compound Name(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
PubChem CID124791528
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESO=C1C[C@]2(CC[C@@H]3[C@H](C(=O)N4CCC[C@H](O)C4)[C@@H]32)Oc2ccccc21
InChIInChI=1S/C20H23NO4/c22-12-4-3-9-21(11-12)19(24)17-14-7-8-20(18(14)17)10-15(23)13-5-1-2-6-16(13)25-20/h1-2,5-6,12,14,17-18,22H,3-4,7-11H2/t12-,14+,17-,18+,20-/m0/s1
InChIKeyDSNPBMKSPWLAQN-XZJWWLTNSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The IUPAC name of (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (CID 124791528) is (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.
What is the SMILES notation for (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The canonical SMILES for (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is O=C1C[C@]2(CC[C@@H]3[C@H](C(=O)N4CCC[C@H](O)C4)[C@@H]32)Oc2ccccc21.
What is the InChIKey of (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The InChIKey is DSNPBMKSPWLAQN-XZJWWLTNSA-N. The full InChI is InChI=1S/C20H23NO4/c22-12-4-3-9-21(11-12)19(24)17-14-7-8-20(18(14)17)10-15(23)13-5-1-2-6-16(13)25-20/h1-2,5-6,12,14,17-18,22H,3-4,7-11H2/t12-,14+,17-,18+,20-/m0/s1.
What are the key properties of (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one has a molecular weight of 341.41 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is sourced from PubChem (CID 124791528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).