3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

C30H33NO6 — CID 6670566

IUPAC3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESO=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1
InChIInChI=1S/C30H33NO6/c32-18-21-10-12-22(13-11-21)19-36-28-17-23(25-20-35-26-9-5-4-8-24(26)29(25)33)16-27(37-28)30(34)31-14-6-2-1-3-7-15-31/h4-5,8-13,16,20,23,28,32H,1-3,6-7,14-15,17-19H2/t23-,28+/m1/s1
InChIKeyFHMBCJJHSODKQO-LXFBAYGMSA-N
MW503.60 g/mol
LogP5.01
Rot. Bonds6

About 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (PubChem CID 6670566) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

Molecular Properties

Compound Name3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
PubChem CID6670566
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESO=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1
InChIInChI=1S/C30H33NO6/c32-18-21-10-12-22(13-11-21)19-36-28-17-23(25-20-35-26-9-5-4-8-24(26)29(25)33)16-27(37-28)30(34)31-14-6-2-1-3-7-15-31/h4-5,8-13,16,20,23,28,32H,1-3,6-7,14-15,17-19H2/t23-,28+/m1/s1
InChIKeyFHMBCJJHSODKQO-LXFBAYGMSA-N
XLogP5.01
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The IUPAC name of 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (CID 6670566) is 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.
What is the SMILES notation for 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The canonical SMILES for 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCCCCCC1.
What is the InChIKey of 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The InChIKey is FHMBCJJHSODKQO-LXFBAYGMSA-N. The full InChI is InChI=1S/C30H33NO6/c32-18-21-10-12-22(13-11-21)19-36-28-17-23(25-20-35-26-9-5-4-8-24(26)29(25)33)16-27(37-28)30(34)31-14-6-2-1-3-7-15-31/h4-5,8-13,16,20,23,28,32H,1-3,6-7,14-15,17-19H2/t23-,28+/m1/s1.
What are the key properties of 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one has a molecular weight of 503.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is sourced from PubChem (CID 6670566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).