3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

C27H35NO6 — CID 6671185

IUPAC3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESCCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIInChI=1S/C27H35NO6/c1-2-32-27-19(12-10-16-29)21(22-18-33-23-13-7-6-11-20(23)25(22)30)17-24(34-27)26(31)28-14-8-4-3-5-9-15-28/h6-7,11,13,17-19,21,27,29H,2-5,8-10,12,14-16H2,1H3/t19-,21+,27-/m1/s1
InChIKeyKSAWHSSJCNJZHL-WXJXEWBDSA-N
MW469.58 g/mol
LogP4.33
Rot. Bonds7

About 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (PubChem CID 6671185) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

Molecular Properties

Compound Name3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
PubChem CID6671185
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
SMILESCCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIInChI=1S/C27H35NO6/c1-2-32-27-19(12-10-16-29)21(22-18-33-23-13-7-6-11-20(23)25(22)30)17-24(34-27)26(31)28-14-8-4-3-5-9-15-28/h6-7,11,13,17-19,21,27,29H,2-5,8-10,12,14-16H2,1H3/t19-,21+,27-/m1/s1
InChIKeyKSAWHSSJCNJZHL-WXJXEWBDSA-N
XLogP4.33
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The IUPAC name of 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (CID 6671185) is 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.
What is the SMILES notation for 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The canonical SMILES for 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](c2coc3ccccc3c2=O)[C@H]1CCCO.
What is the InChIKey of 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
The InChIKey is KSAWHSSJCNJZHL-WXJXEWBDSA-N. The full InChI is InChI=1S/C27H35NO6/c1-2-32-27-19(12-10-16-29)21(22-18-33-23-13-7-6-11-20(23)25(22)30)17-24(34-27)26(31)28-14-8-4-3-5-9-15-28/h6-7,11,13,17-19,21,27,29H,2-5,8-10,12,14-16H2,1H3/t19-,21+,27-/m1/s1.
What are the key properties of 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?
3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one has a molecular weight of 469.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S)-6-(azocane-1-carbonyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is sourced from PubChem (CID 6671185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).