7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one

C19H25NO7 — CID 129100020

IUPAC7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one
SMILESC/C=C/c1cc(=O)oc2cc(N[C@@H](CO)C(O)OC(CO)[C@H](C)O)ccc12
InChIInChI=1S/C19H25NO7/c1-3-4-12-7-18(24)26-16-8-13(5-6-14(12)16)20-15(9-21)19(25)27-17(10-22)11(2)23/h3-8,11,15,17,19-23,25H,9-10H2,1-2H3/b4-3+/t11-,15-,17?,19?/m0/s1
InChIKeyLPCJOHOHASEEAO-JSWPNORJSA-N
MW379.41 g/mol
LogP0.68
Rot. Bonds9

About 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one

7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one (PubChem CID 129100020) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one.

Molecular Properties

Compound Name7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one
PubChem CID129100020
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one
SMILESC/C=C/c1cc(=O)oc2cc(N[C@@H](CO)C(O)OC(CO)[C@H](C)O)ccc12
InChIInChI=1S/C19H25NO7/c1-3-4-12-7-18(24)26-16-8-13(5-6-14(12)16)20-15(9-21)19(25)27-17(10-22)11(2)23/h3-8,11,15,17,19-23,25H,9-10H2,1-2H3/b4-3+/t11-,15-,17?,19?/m0/s1
InChIKeyLPCJOHOHASEEAO-JSWPNORJSA-N
XLogP0.68
TPSA132.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one?
The IUPAC name of 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one (CID 129100020) is 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one.
What is the SMILES notation for 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one?
The canonical SMILES for 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one is C/C=C/c1cc(=O)oc2cc(N[C@@H](CO)C(O)OC(CO)[C@H](C)O)ccc12.
What is the InChIKey of 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one?
The InChIKey is LPCJOHOHASEEAO-JSWPNORJSA-N. The full InChI is InChI=1S/C19H25NO7/c1-3-4-12-7-18(24)26-16-8-13(5-6-14(12)16)20-15(9-21)19(25)27-17(10-22)11(2)23/h3-8,11,15,17,19-23,25H,9-10H2,1-2H3/b4-3+/t11-,15-,17?,19?/m0/s1.
What are the key properties of 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one?
7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one has a molecular weight of 379.41 g/mol, XLogP of 0.68, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-1,3-dihydroxypropan-2-yl]amino]-4-[(E)-prop-1-enyl]chromen-2-one is sourced from PubChem (CID 129100020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).