N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide

C27H29NO6 — CID 162884652

IUPACN-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
SMILESCO[C@H]1C=C[C@]2(C(=O)[C@@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1
InChIInChI=1S/C27H29NO6/c1-28(15-29)25-13-21(32-2)9-10-27(25)22-14-24-23(33-16-34-24)12-19(22)11-18(26(27)31)6-3-17-4-7-20(30)8-5-17/h4-5,7-10,12,14-15,18,21,25,30H,3,6,11,13,16H2,1-2H3/t18-,21-,25-,27+/m0/s1
InChIKeyUHEVSAVWQDYEQH-ONSJGJCPSA-N
MW463.53 g/mol
LogP3.16
Rot. Bonds6

About N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide

N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide (PubChem CID 162884652) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide.

Molecular Properties

Compound NameN-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
PubChem CID162884652
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC NameN-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
SMILESCO[C@H]1C=C[C@]2(C(=O)[C@@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1
InChIInChI=1S/C27H29NO6/c1-28(15-29)25-13-21(32-2)9-10-27(25)22-14-24-23(33-16-34-24)12-19(22)11-18(26(27)31)6-3-17-4-7-20(30)8-5-17/h4-5,7-10,12,14-15,18,21,25,30H,3,6,11,13,16H2,1-2H3/t18-,21-,25-,27+/m0/s1
InChIKeyUHEVSAVWQDYEQH-ONSJGJCPSA-N
XLogP3.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide with MolForge

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Related Compounds

N-[6-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-7-oxospiro[5H-[1,3]dioxolo[4,5-g]isoquinoline-8,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide
CID 163008918
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 102125341
(1R,13S,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-one
CID 22295540
(1S,13S,16R,18S)-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol
CID 11873227
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
15-methoxy-18-methyl-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 588410
(1S,13S,15S,18S,20S)-15-methoxy-5,7,19-trioxa-12-azahexacyclo[10.5.3.01,13.02,10.04,8.018,20]icosa-2,4(8),9,16-tetraene
CID 70686930
(1S,13S,15R,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 165367463
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
(1R,11S,12R,13R,15R,18S)-15-methoxy-12-methyl-5,7-dioxa-12-azoniapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol chloride
CID 71511252
(1S,11R,13R,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 15226551
(1R,16R,18S,21R)-21-methoxy-5,7,17-trioxa-14-azahexacyclo[12.8.0.01,18.02,10.04,8.016,18]docosa-2,4(8),9,19-tetraene
CID 162952605

Frequently Asked Questions

What is the IUPAC name of N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?
The IUPAC name of N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide (CID 162884652) is N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide.
What is the SMILES notation for N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?
The canonical SMILES for N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide is CO[C@H]1C=C[C@]2(C(=O)[C@@H](CCc3ccc(O)cc3)Cc3cc4c(cc32)OCO4)[C@@H](N(C)C=O)C1.
What is the InChIKey of N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?
The InChIKey is UHEVSAVWQDYEQH-ONSJGJCPSA-N. The full InChI is InChI=1S/C27H29NO6/c1-28(15-29)25-13-21(32-2)9-10-27(25)22-14-24-23(33-16-34-24)12-19(22)11-18(26(27)31)6-3-17-4-7-20(30)8-5-17/h4-5,7-10,12,14-15,18,21,25,30H,3,6,11,13,16H2,1-2H3/t18-,21-,25-,27+/m0/s1.
What are the key properties of N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide?
N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide has a molecular weight of 463.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1'S,5R,5'R,7S)-7-[2-(4-hydroxyphenyl)ethyl]-5'-methoxy-6-oxospiro[7,8-dihydrobenzo[f][1,3]benzodioxole-5,2'-cyclohex-3-ene]-1'-yl]-N-methylformamide is sourced from PubChem (CID 162884652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).