[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate

C25H27NO5 — CID 10387460

IUPAC[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](C[C@H]1OCc1ccccc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C25H27NO5/c1-15(27)31-25-10-21-19(9-24(25)28-13-16-5-3-2-4-6-16)20-12-26(21)11-17-7-22-23(8-18(17)20)30-14-29-22/h2-8,19-21,24-25H,9-14H2,1H3/t19-,20-,21-,24+,25-/m0/s1
InChIKeyQJOMROVUKXHTSS-UFYKXHCUSA-N
MW421.49 g/mol
LogP3.62
Rot. Bonds4

About [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate

[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate (PubChem CID 10387460) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate.

Molecular Properties

Compound Name[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
PubChem CID10387460
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](C[C@H]1OCc1ccccc1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C25H27NO5/c1-15(27)31-25-10-21-19(9-24(25)28-13-16-5-3-2-4-6-16)20-12-26(21)11-17-7-22-23(8-18(17)20)30-14-29-22/h2-8,19-21,24-25H,9-14H2,1H3/t19-,20-,21-,24+,25-/m0/s1
InChIKeyQJOMROVUKXHTSS-UFYKXHCUSA-N
XLogP3.62
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate with MolForge

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Related Compounds

2-[(1S,13S,14S)-14-acetyl-5,7-dioxa-12-azatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-yl]ethyl benzoate
CID 11200211
[(1R,13S,16R,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-yl] methanesulfonate
CID 10405694
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
[(3S,5S,6S,7aS)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-phenylmethoxy-2,3,5,6,7,7a-hexahydroindol-6-yl] acetate
CID 25105526
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
5-benzyl-2-phenylmethoxy-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 4173049
[(3R,5S,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018955
[(3R,5R,6R)-6-methyl-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] acetate
CID 101018956
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(3R)-3-phenylmethoxyoxolan-2-yl] acetate
CID 134857022
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179

Frequently Asked Questions

What is the IUPAC name of [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate?
The IUPAC name of [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate (CID 10387460) is [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate.
What is the SMILES notation for [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate?
The canonical SMILES for [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate is CC(=O)O[C@H]1C[C@H]2[C@@H](C[C@H]1OCc1ccccc1)[C@H]1CN2Cc2cc3c(cc21)OCO3.
What is the InChIKey of [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate?
The InChIKey is QJOMROVUKXHTSS-UFYKXHCUSA-N. The full InChI is InChI=1S/C25H27NO5/c1-15(27)31-25-10-21-19(9-24(25)28-13-16-5-3-2-4-6-16)20-12-26(21)11-17-7-22-23(8-18(17)20)30-14-29-22/h2-8,19-21,24-25H,9-14H2,1H3/t19-,20-,21-,24+,25-/m0/s1.
What are the key properties of [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate?
[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate has a molecular weight of 421.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate is sourced from PubChem (CID 10387460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).