(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C28H35NO7 — CID 122636665

IUPAC(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3c(c2)OCCO3)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C28H35NO7/c1-15-5-7-19(22-23-24(27(31)32)26(23)36-25(15)22)16(2)35-14-18(30)13-29-28(3,4)12-17-6-8-20-21(11-17)34-10-9-33-20/h5-8,11,16,18,23-24,26,29-30H,9-10,12-14H2,1-4H3,(H,31,32)/t16-,18-,23+,24+,26+/m1/s1
InChIKeyPYXMMRBAANKSRJ-SUEDTNBFSA-N
MW497.59 g/mol
LogP3.37
Rot. Bonds10

About (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636665) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636665
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3c(c2)OCCO3)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C28H35NO7/c1-15-5-7-19(22-23-24(27(31)32)26(23)36-25(15)22)16(2)35-14-18(30)13-29-28(3,4)12-17-6-8-20-21(11-17)34-10-9-33-20/h5-8,11,16,18,23-24,26,29-30H,9-10,12-14H2,1-4H3,(H,31,32)/t16-,18-,23+,24+,26+/m1/s1
InChIKeyPYXMMRBAANKSRJ-SUEDTNBFSA-N
XLogP3.37
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Related Compounds

CID 118163891
CID 118163891
CID 118173981
CID 118173981
CID 118181526
CID 118181526
CID 122636590
CID 122636590
CID 122636593
CID 122636593
CID 122636646
CID 122636646
CID 122636658
CID 122636658
CID 122636663
CID 122636663
CID 122636679
CID 122636679
CID 122636685
CID 122636685
CID 122636704
CID 122636704
CID 122636753
CID 122636753

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636665) is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3c(c2)OCCO3)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is PYXMMRBAANKSRJ-SUEDTNBFSA-N. The full InChI is InChI=1S/C28H35NO7/c1-15-5-7-19(22-23-24(27(31)32)26(23)36-25(15)22)16(2)35-14-18(30)13-29-28(3,4)12-17-6-8-20-21(11-17)34-10-9-33-20/h5-8,11,16,18,23-24,26,29-30H,9-10,12-14H2,1-4H3,(H,31,32)/t16-,18-,23+,24+,26+/m1/s1.
What are the key properties of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 497.59 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).