methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate

C32H43NO7 — CID 155333305

IUPACmethyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate
SMILESCCCN(CCC)[C@H]1CCc2c(ccc(OCc3ccccc3)c2OC2C[C@@H](OC(C)=O)C[C@@H](C(=O)OC)O2)C1
InChIInChI=1S/C32H43NO7/c1-5-16-33(17-6-2)25-13-14-27-24(18-25)12-15-28(37-21-23-10-8-7-9-11-23)31(27)40-30-20-26(38-22(3)34)19-29(39-30)32(35)36-4/h7-12,15,25-26,29-30H,5-6,13-14,16-21H2,1-4H3/t25-,26-,29-,30?/m0/s1
InChIKeyVYAACJBREOEHSH-CVSGXOISSA-N
MW553.70 g/mol
LogP5.23
Rot. Bonds12

About methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate

methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate (PubChem CID 155333305) has the molecular formula C32H43NO7 and a molecular weight of 553.70 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate
PubChem CID155333305
Molecular FormulaC32H43NO7
Molecular Weight553.70 g/mol
Exact Mass553.30
IUPAC Namemethyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate
SMILESCCCN(CCC)[C@H]1CCc2c(ccc(OCc3ccccc3)c2OC2C[C@@H](OC(C)=O)C[C@@H](C(=O)OC)O2)C1
InChIInChI=1S/C32H43NO7/c1-5-16-33(17-6-2)25-13-14-27-24(18-25)12-15-28(37-21-23-10-8-7-9-11-23)31(27)40-30-20-26(38-22(3)34)19-29(39-30)32(35)36-4/h7-12,15,25-26,29-30H,5-6,13-14,16-21H2,1-4H3/t25-,26-,29-,30?/m0/s1
InChIKeyVYAACJBREOEHSH-CVSGXOISSA-N
XLogP5.23
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate (CID 155333305) is methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate is CCCN(CCC)[C@H]1CCc2c(ccc(OCc3ccccc3)c2OC2C[C@@H](OC(C)=O)C[C@@H](C(=O)OC)O2)C1.
What is the InChIKey of methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate?
The InChIKey is VYAACJBREOEHSH-CVSGXOISSA-N. The full InChI is InChI=1S/C32H43NO7/c1-5-16-33(17-6-2)25-13-14-27-24(18-25)12-15-28(37-21-23-10-8-7-9-11-23)31(27)40-30-20-26(38-22(3)34)19-29(39-30)32(35)36-4/h7-12,15,25-26,29-30H,5-6,13-14,16-21H2,1-4H3/t25-,26-,29-,30?/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate?
methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetyloxy-6-[[(6S)-6-(dipropylamino)-2-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 155333305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).