(7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

C16H21NO3 — CID 118049275

IUPAC(7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CN)CC1O2
InChIInChI=1S/C16H21NO3/c1-9(8-17)11-3-4-12-6-13-15(20-14(12)7-11)5-10(2)19-16(13)18/h5-6,9,11,14H,3-4,7-8,17H2,1-2H3/t9?,11-,14?/m0/s1
InChIKeyNEUZQTKGOHALOL-ZQDGQSPWSA-N
MW275.35 g/mol
LogP2.49
Rot. Bonds2

About (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one

(7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 118049275) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID118049275
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CN)CC1O2
InChIInChI=1S/C16H21NO3/c1-9(8-17)11-3-4-12-6-13-15(20-14(12)7-11)5-10(2)19-16(13)18/h5-6,9,11,14H,3-4,7-8,17H2,1-2H3/t9?,11-,14?/m0/s1
InChIKeyNEUZQTKGOHALOL-ZQDGQSPWSA-N
XLogP2.49
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 118049275) is (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CN)CC1O2.
What is the InChIKey of (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is NEUZQTKGOHALOL-ZQDGQSPWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-9(8-17)11-3-4-12-6-13-15(20-14(12)7-11)5-10(2)19-16(13)18/h5-6,9,11,14H,3-4,7-8,17H2,1-2H3/t9?,11-,14?/m0/s1.
What are the key properties of (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1-aminopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 118049275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).