(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one

C29H36N2O6 — CID 162906885

IUPAC(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
SMILESCON1C(=O)[C@@]2(C[C@@H]3N=C([C@H](C)C[C@H]4C(=O)OC[C@H]5[C@@H]4[C@@H](O)C[C@@H]5C)[C@H]4C[C@H]2OC[C@H]34)c2ccccc21
InChIInChI=1S/C29H36N2O6/c1-14-9-23(32)25-17(27(33)37-12-18(14)25)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,21-,23-,24+,25+,29-/m0/s1
InChIKeyWUEJGUJYZNAXBF-RLNRSLQVSA-N
MW508.62 g/mol
LogP2.91
Rot. Bonds4

About (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one

(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one (PubChem CID 162906885) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
PubChem CID162906885
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
SMILESCON1C(=O)[C@@]2(C[C@@H]3N=C([C@H](C)C[C@H]4C(=O)OC[C@H]5[C@@H]4[C@@H](O)C[C@@H]5C)[C@H]4C[C@H]2OC[C@H]34)c2ccccc21
InChIInChI=1S/C29H36N2O6/c1-14-9-23(32)25-17(27(33)37-12-18(14)25)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,21-,23-,24+,25+,29-/m0/s1
InChIKeyWUEJGUJYZNAXBF-RLNRSLQVSA-N
XLogP2.91
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one with MolForge

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Launch Full Analysis

Related Compounds

6-acetyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 74930285
(1R,2S,4S,6R,7R,8R)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 132522400
6-[1-(furan-2-yl)prop-1-en-2-yl]-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
CID 162929346
(2S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carboxylic acid
CID 134945197
(2S,7Z)-7-ethylidene-6'-hydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 154790570
(1S,2S,4S,6R,7R,8S,11S)-6-ethyl-11-hydroxy-6-(hydroxymethyl)-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
CID 162972463
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
CID 44583832
(1S,2R,5S,6R,7R,8S,11R)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
CID 162934268
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
CID 122183789
(1S,2R,5R,6R,7R,8S,11R)-2-ethenyl-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
CID 162941590
(1R,2S,4S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
CID 118715146
(1R,2S,5R,7S)-2-(2-hydroxypropyl)-1'-methylspiro[10-oxa-8-azatricyclo[5.4.0.04,8]undecane-5,3'-indole]-2'-one
CID 176729905

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one?
The IUPAC name of (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one (CID 162906885) is (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one?
The canonical SMILES for (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one is CON1C(=O)[C@@]2(C[C@@H]3N=C([C@H](C)C[C@H]4C(=O)OC[C@H]5[C@@H]4[C@@H](O)C[C@@H]5C)[C@H]4C[C@H]2OC[C@H]34)c2ccccc21.
What is the InChIKey of (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one?
The InChIKey is WUEJGUJYZNAXBF-RLNRSLQVSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-14-9-23(32)25-17(27(33)37-12-18(14)25)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,21-,23-,24+,25+,29-/m0/s1.
What are the key properties of (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one?
(1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one has a molecular weight of 508.62 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,8S)-6-[(2R)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one is sourced from PubChem (CID 162906885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).