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

C23H27NO4 — CID 71449844

IUPAC(5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-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)CNCc3ccccc3O)C[C@@H]1O2
InChIInChI=1S/C23H27NO4/c1-14(12-24-13-18-5-3-4-6-20(18)25)16-7-8-17-10-19-22(28-21(17)11-16)9-15(2)27-23(19)26/h3-6,9-10,14,16,21,24-25H,7-8,11-13H2,1-2H3/t14?,16-,21-/m0/s1
InChIKeyHFHNVSAKEJJTBA-SVPPLLGISA-N
MW381.47 g/mol
LogP4.02
Rot. Bonds5

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

(5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 71449844) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-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-[(2-hydroxyphenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID71449844
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-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)CNCc3ccccc3O)C[C@@H]1O2
InChIInChI=1S/C23H27NO4/c1-14(12-24-13-18-5-3-4-6-20(18)25)16-7-8-17-10-19-22(28-21(17)11-16)9-15(2)27-23(19)26/h3-6,9-10,14,16,21,24-25H,7-8,11-13H2,1-2H3/t14?,16-,21-/m0/s1
InChIKeyHFHNVSAKEJJTBA-SVPPLLGISA-N
XLogP4.02
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-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-[(2-hydroxyphenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 71449844) is (5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-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-[(2-hydroxyphenyl)methylamino]propan-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-[(2-hydroxyphenyl)methylamino]propan-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)CNCc3ccccc3O)C[C@@H]1O2.
What is the InChIKey of (5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is HFHNVSAKEJJTBA-SVPPLLGISA-N. The full InChI is InChI=1S/C23H27NO4/c1-14(12-24-13-18-5-3-4-6-20(18)25)16-7-8-17-10-19-22(28-21(17)11-16)9-15(2)27-23(19)26/h3-6,9-10,14,16,21,24-25H,7-8,11-13H2,1-2H3/t14?,16-,21-/m0/s1.
What are the key properties of (5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 381.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,7S)-7-[1-[(2-hydroxyphenyl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 71449844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).