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

C20H23NO3 — CID 98059600

IUPAC(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H](C(=O)N4CCCC4)[C@@H]31)O2
InChIInChI=1S/C20H23NO3/c1-12-4-5-16-14(10-12)15(22)11-20(24-16)7-6-13-17(18(13)20)19(23)21-8-2-3-9-21/h4-5,10,13,17-18H,2-3,6-9,11H2,1H3/t13-,17+,18+,20+/m0/s1
InChIKeyXWCWJCXCJKQDGT-DOFJYSBOSA-N
MW325.41 g/mol
LogP2.98
Rot. Bonds1

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

(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (PubChem CID 98059600) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.

Molecular Properties

Compound Name(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
PubChem CID98059600
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCc1ccc2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H](C(=O)N4CCCC4)[C@@H]31)O2
InChIInChI=1S/C20H23NO3/c1-12-4-5-16-14(10-12)15(22)11-20(24-16)7-6-13-17(18(13)20)19(23)21-8-2-3-9-21/h4-5,10,13,17-18H,2-3,6-9,11H2,1H3/t13-,17+,18+,20+/m0/s1
InChIKeyXWCWJCXCJKQDGT-DOFJYSBOSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827469
(1'S,2S,5'S,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827185
(1'R,2R,5'R,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059717
(1'S,2S,5'S,6'S)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827184
(1'R,2R,5'R,6'R)-6'-(4-hydroxypiperidine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059606
(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059611
(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559651
(1'R,2S,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559650
(1'S,2S,5'S,6'R)-N-cyclopentyl-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124827820
6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 110213643
(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124913708
(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

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The IUPAC name of (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (CID 98059600) is (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.
What is the SMILES notation for (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The canonical SMILES for (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is Cc1ccc2c(c1)C(=O)C[C@@]1(CC[C@H]3[C@@H](C(=O)N4CCCC4)[C@@H]31)O2.
What is the InChIKey of (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The InChIKey is XWCWJCXCJKQDGT-DOFJYSBOSA-N. The full InChI is InChI=1S/C20H23NO3/c1-12-4-5-16-14(10-12)15(22)11-20(24-16)7-6-13-17(18(13)20)19(23)21-8-2-3-9-21/h4-5,10,13,17-18H,2-3,6-9,11H2,1H3/t13-,17+,18+,20+/m0/s1.
What are the key properties of (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one has a molecular weight of 325.41 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is sourced from PubChem (CID 98059600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).