(2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one

C31H31NO6 — CID 11540816

IUPAC(2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one
SMILESO=C(c1ccccc1)[C@]1(O)NC(=O)[C@@]2(COC3(CCC(c4ccccc4)CC3)O2)C1OCc1ccccc1
InChIInChI=1S/C31H31NO6/c33-26(25-14-8-3-9-15-25)31(35)27(36-20-22-10-4-1-5-11-22)30(28(34)32-31)21-37-29(38-30)18-16-24(17-19-29)23-12-6-2-7-13-23/h1-15,24,27,35H,16-21H2,(H,32,34)/t24?,27?,29?,30-,31-/m1/s1
InChIKeyQTSQRBXBSJENES-UVMVEBPUSA-N
MW513.59 g/mol
LogP4.11
Rot. Bonds6

About (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one

(2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one (PubChem CID 11540816) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one
PubChem CID11540816
Molecular FormulaC31H31NO6
Molecular Weight513.59 g/mol
Exact Mass513.22
IUPAC Name(2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one
SMILESO=C(c1ccccc1)[C@]1(O)NC(=O)[C@@]2(COC3(CCC(c4ccccc4)CC3)O2)C1OCc1ccccc1
InChIInChI=1S/C31H31NO6/c33-26(25-14-8-3-9-15-25)31(35)27(36-20-22-10-4-1-5-11-22)30(28(34)32-31)21-37-29(38-30)18-16-24(17-19-29)23-12-6-2-7-13-23/h1-15,24,27,35H,16-21H2,(H,32,34)/t24?,27?,29?,30-,31-/m1/s1
InChIKeyQTSQRBXBSJENES-UVMVEBPUSA-N
XLogP4.11
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,8S,9R)-8-benzoyl-2-[(4S,5R)-5-[(Z)-but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 44564797
[(3S,4R,5R)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
CID 139190027
(5S,8S,9R)-8-benzoyl-2-[(Z,1S,2S)-1,2-bis(methoxymethoxy)hex-3-enyl]-8-hydroxy-9-(methoxymethoxy)-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 11444214
(3R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one
CID 11516233
[(3R,5S)-5-benzoyl-5-methoxy-3-(methylsulfanylmethoxy)-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
CID 11662873
[(3R,5S)-5-benzoyl-3-hydroxy-5-methoxy-2-oxo-4-phenylmethoxypyrrolidin-3-yl]methyl acetate
CID 11668768
(3R,5S)-5-benzoyl-3-(hydroxymethyl)-5-methoxy-3-(methylsulfanylmethoxy)-4-phenylmethoxypyrrolidin-2-one
CID 11676363
(3R,4R,5S)-5-benzoyl-3-hydroxy-3-(hydroxymethyl)-5-methoxy-4-phenylmethoxypyrrolidin-2-one
CID 101386752
2-Benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione
CID 162925305
(1R,2R,5S,7S,9S,13R)-2-benzoyl-9-ethyl-1-hydroxy-2-methoxy-13-methyl-6,8-dioxa-3-azadispiro[4.1.57.25]tetradec-10-ene-4,12,14-trione
CID 162925306
(5R,8S,9R)-8-benzoyl-9-hydroxy-8-methoxy-3-methyl-2-phenyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
CID 177514606
(3R,4R,5S)-5-benzoyl-5-methoxy-3-(methoxymethoxy)-2-oxo-4-phenylmethoxypyrrolidine-3-carbaldehyde
CID 177547831

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one?
The IUPAC name of (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one (CID 11540816) is (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one.
What is the SMILES notation for (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one?
The canonical SMILES for (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one is O=C(c1ccccc1)[C@]1(O)NC(=O)[C@@]2(COC3(CCC(c4ccccc4)CC3)O2)C1OCc1ccccc1.
What is the InChIKey of (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one?
The InChIKey is QTSQRBXBSJENES-UVMVEBPUSA-N. The full InChI is InChI=1S/C31H31NO6/c33-26(25-14-8-3-9-15-25)31(35)27(36-20-22-10-4-1-5-11-22)30(28(34)32-31)21-37-29(38-30)18-16-24(17-19-29)23-12-6-2-7-13-23/h1-15,24,27,35H,16-21H2,(H,32,34)/t24?,27?,29?,30-,31-/m1/s1.
What are the key properties of (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one?
(2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one has a molecular weight of 513.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzoyl-2-hydroxy-10-phenyl-1-phenylmethoxy-6,13-dioxa-3-azadispiro[4.1.57.25]tetradecan-4-one is sourced from PubChem (CID 11540816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).