(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

C20H26N2O5 — CID 162972463

IUPAC(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
SMILESCC[C@@]1(CO)N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3OC[C@H]2[C@H]1C3O
InChIInChI=1S/C20H26N2O5/c1-3-19(10-23)15-11-9-27-17(16(15)24)20(8-13(11)21-19)12-6-4-5-7-14(12)22(26-2)18(20)25/h4-7,11,13,15-17,21,23-24H,3,8-10H2,1-2H3/t11-,13+,15+,16?,17-,19+,20+/m1/s1
InChIKeyCWCJRENCBBKDHD-RBJKTADBSA-N
MW374.44 g/mol
LogP0.34
Rot. Bonds3

About (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

(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 (PubChem CID 162972463) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162972463
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(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
SMILESCC[C@@]1(CO)N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3OC[C@H]2[C@H]1C3O
InChIInChI=1S/C20H26N2O5/c1-3-19(10-23)15-11-9-27-17(16(15)24)20(8-13(11)21-19)12-6-4-5-7-14(12)22(26-2)18(20)25/h4-7,11,13,15-17,21,23-24H,3,8-10H2,1-2H3/t11-,13+,15+,16?,17-,19+,20+/m1/s1
InChIKeyCWCJRENCBBKDHD-RBJKTADBSA-N
XLogP0.34
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[6-ethyl-6-(hydroxymethyl)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-11-yl] acetate
CID 72983822
(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
(1S,2S,4S,5S)-1'-methoxy-2',9-dioxospiro[6-oxabicyclo[3.2.2]nonane-4,3'-indole]-2-carbonyl azide
CID 56649743
benzyl N-[(1R,2S,4S,5R)-1'-methoxy-2'-oxo-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2-yl]carbamate
CID 132522399
(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
1-methoxy-3,3-diphenylindol-2-one
CID 156782915
(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
1'-methoxyspiro[cyclohexane-1,3'-indole]-2'-one;hydrochloride
CID 141172318
1-[2-(methoxyamino)phenyl]-7-propanoyl-3-oxa-8-azatetracyclo[6.2.1.02,5.06,10]undecan-11-one
CID 59053957
1-methoxyspiro[indole-3,3'-pyrrolidine]-2-one
CID 90695133

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(CO)N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@@H]3OC[C@H]2[C@H]1C3O.
What is the InChIKey of (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?
The InChIKey is CWCJRENCBBKDHD-RBJKTADBSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-3-19(10-23)15-11-9-27-17(16(15)24)20(8-13(11)21-19)12-6-4-5-7-14(12)22(26-2)18(20)25/h4-7,11,13,15-17,21,23-24H,3,8-10H2,1-2H3/t11-,13+,15+,16?,17-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.44 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162972463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).