2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid

C27H32N2O7 — CID 110148102

IUPAC2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid
SMILESCC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(CC(=O)N(CC(=O)O)c1ccccc1)CCO3
InChIInChI=1S/C27H32N2O7/c1-26(2)20-13-27(17-34-24(20)19-9-6-10-21(30)25(19)36-26)16-28(11-12-35-27)14-22(31)29(15-23(32)33)18-7-4-3-5-8-18/h3-10,20,24,30H,11-17H2,1-2H3,(H,32,33)/t20-,24+,27+/m0/s1
InChIKeyHDVSLVRJPGSCTP-NFCJYOSASA-N
MW496.56 g/mol
LogP2.83
Rot. Bonds5

About 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid

2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid (PubChem CID 110148102) has the molecular formula C27H32N2O7 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid
PubChem CID110148102
Molecular FormulaC27H32N2O7
Molecular Weight496.56 g/mol
Exact Mass496.22
IUPAC Name2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid
SMILESCC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(CC(=O)N(CC(=O)O)c1ccccc1)CCO3
InChIInChI=1S/C27H32N2O7/c1-26(2)20-13-27(17-34-24(20)19-9-6-10-21(30)25(19)36-26)16-28(11-12-35-27)14-22(31)29(15-23(32)33)18-7-4-3-5-8-18/h3-10,20,24,30H,11-17H2,1-2H3,(H,32,33)/t20-,24+,27+/m0/s1
InChIKeyHDVSLVRJPGSCTP-NFCJYOSASA-N
XLogP2.83
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid with MolForge

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Related Compounds

2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetic acid
CID 110147562
3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
CID 155988196
3-[(3R,4aS,5R,10bS)-4'-(2-cyclobutylacetyl)-7-ethoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
CID 110167478
2-[[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]methyl]benzoic acid
CID 110147719
2-[(2R)-2-methyl-2-phenylmorpholin-4-yl]acetic acid
CID 124692791
4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid
CID 110145092
2-[[2-[(1S,10S,12R,16S)-6-hydroxy-9,9-dimethyl-8,17-dioxa-13-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2(7),3,5-trien-13-yl]acetyl]amino]benzoic acid
CID 110147929
2-[2-[(1R,10R,12S,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carbonyl]phenoxy]acetic acid
CID 110148028
2-[4-[[(1R,10R,12R,17R)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]methyl]phenoxy]acetic acid
CID 129456687
[(4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-yl]-(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 175655545
4-[(1S,10S,12S,17S)-6-hydroxy-9,9-dimethyl-8,18-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-13-yl]-4-oxobutanoic acid
CID 110157122
(4aS,10bS)-5,5-dimethyl-1'-(pyridin-2-ylmethyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]
CID 110143334

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid (CID 110148102) is 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid is CC1(C)Oc2c(O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(CC(=O)N(CC(=O)O)c1ccccc1)CCO3.
What is the InChIKey of 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid?
The InChIKey is HDVSLVRJPGSCTP-NFCJYOSASA-N. The full InChI is InChI=1S/C27H32N2O7/c1-26(2)20-13-27(17-34-24(20)19-9-6-10-21(30)25(19)36-26)16-28(11-12-35-27)14-22(31)29(15-23(32)33)18-7-4-3-5-8-18/h3-10,20,24,30H,11-17H2,1-2H3,(H,32,33)/t20-,24+,27+/m0/s1.
What are the key properties of 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid?
2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid has a molecular weight of 496.56 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[(3R,4aS,10bS)-7-hydroxy-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-4'-yl]acetyl]anilino)acetic acid is sourced from PubChem (CID 110148102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).