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

C16H19N3O3 — CID 20812169

IUPAC(5aS,7S)-7-(1-azidopropan-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=[N+]=[N-])C[C@@H]1O2
InChIInChI=1S/C16H19N3O3/c1-9(8-18-19-17)11-3-4-12-6-13-15(22-14(12)7-11)5-10(2)21-16(13)20/h5-6,9,11,14H,3-4,7-8H2,1-2H3/t9?,11-,14-/m0/s1
InChIKeyAPMXBNADBXQEEB-PSADTEFUSA-N
MW301.35 g/mol
LogP3.84
Rot. Bonds3

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

(5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 20812169) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID20812169
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(5aS,7S)-7-(1-azidopropan-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=[N+]=[N-])C[C@@H]1O2
InChIInChI=1S/C16H19N3O3/c1-9(8-18-19-17)11-3-4-12-6-13-15(22-14(12)7-11)5-10(2)21-16(13)20/h5-6,9,11,14H,3-4,7-8H2,1-2H3/t9?,11-,14-/m0/s1
InChIKeyAPMXBNADBXQEEB-PSADTEFUSA-N
XLogP3.84
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 20812169) is (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,7S)-7-(1-azidopropan-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=[N+]=[N-])C[C@@H]1O2.
What is the InChIKey of (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is APMXBNADBXQEEB-PSADTEFUSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-9(8-18-19-17)11-3-4-12-6-13-15(22-14(12)7-11)5-10(2)21-16(13)20/h5-6,9,11,14H,3-4,7-8H2,1-2H3/t9?,11-,14-/m0/s1.
What are the key properties of (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 301.35 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-7-(1-azidopropan-2-yl)-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 20812169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).