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

C27H29NO4 — CID 71455201

IUPAC(5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)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)CNCc3ccc(O)c4ccccc34)C[C@@H]1O2
InChIInChI=1S/C27H29NO4/c1-16(14-28-15-20-9-10-24(29)22-6-4-3-5-21(20)22)18-7-8-19-12-23-26(32-25(19)13-18)11-17(2)31-27(23)30/h3-6,9-12,16,18,25,28-29H,7-8,13-15H2,1-2H3/t16?,18-,25-/m0/s1
InChIKeyUQNWNPAZSAOHFR-OOSBRSMWSA-N
MW431.53 g/mol
LogP5.18
Rot. Bonds5

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

(5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (PubChem CID 71455201) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)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-[(4-hydroxynaphthalen-1-yl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one
PubChem CID71455201
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)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)CNCc3ccc(O)c4ccccc34)C[C@@H]1O2
InChIInChI=1S/C27H29NO4/c1-16(14-28-15-20-9-10-24(29)22-6-4-3-5-21(20)22)18-7-8-19-12-23-26(32-25(19)13-18)11-17(2)31-27(23)30/h3-6,9-12,16,18,25,28-29H,7-8,13-15H2,1-2H3/t16?,18-,25-/m0/s1
InChIKeyUQNWNPAZSAOHFR-OOSBRSMWSA-N
XLogP5.18
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)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-[(4-hydroxynaphthalen-1-yl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one (CID 71455201) is (5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)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-[(4-hydroxynaphthalen-1-yl)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-[(4-hydroxynaphthalen-1-yl)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)CNCc3ccc(O)c4ccccc34)C[C@@H]1O2.
What is the InChIKey of (5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
The InChIKey is UQNWNPAZSAOHFR-OOSBRSMWSA-N. The full InChI is InChI=1S/C27H29NO4/c1-16(14-28-15-20-9-10-24(29)22-6-4-3-5-21(20)22)18-7-8-19-12-23-26(32-25(19)13-18)11-17(2)31-27(23)30/h3-6,9-12,16,18,25,28-29H,7-8,13-15H2,1-2H3/t16?,18-,25-/m0/s1.
What are the key properties of (5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one?
(5aS,7S)-7-[1-[(4-hydroxynaphthalen-1-yl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one has a molecular weight of 431.53 g/mol, XLogP of 5.18, 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-[(4-hydroxynaphthalen-1-yl)methylamino]propan-2-yl]-3-methyl-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 71455201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).