(3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one

C22H19NO5 — CID 156581540

IUPAC(3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one
SMILESCOc1cccc2c1[C@]1(Oc3cc(C)cc4ccc(O)c1c34)N(CCO)C2=O
InChIInChI=1S/C22H19NO5/c1-12-10-13-6-7-15(25)20-18(13)17(11-12)28-22(20)19-14(4-3-5-16(19)27-2)21(26)23(22)8-9-24/h3-7,10-11,24-25H,8-9H2,1-2H3/t22-/m1/s1
InChIKeyTXNICMSEHSRCQN-JOCHJYFZSA-N
MW377.40 g/mol
LogP2.90
Rot. Bonds3

About (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one

(3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one (PubChem CID 156581540) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one.

Molecular Properties

Compound Name(3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one
PubChem CID156581540
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name(3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one
SMILESCOc1cccc2c1[C@]1(Oc3cc(C)cc4ccc(O)c1c34)N(CCO)C2=O
InChIInChI=1S/C22H19NO5/c1-12-10-13-6-7-15(25)20-18(13)17(11-12)28-22(20)19-14(4-3-5-16(19)27-2)21(26)23(22)8-9-24/h3-7,10-11,24-25H,8-9H2,1-2H3/t22-/m1/s1
InChIKeyTXNICMSEHSRCQN-JOCHJYFZSA-N
XLogP2.90
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one?
The IUPAC name of (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one (CID 156581540) is (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one.
What is the SMILES notation for (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one?
The canonical SMILES for (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one is COc1cccc2c1[C@]1(Oc3cc(C)cc4ccc(O)c1c34)N(CCO)C2=O.
What is the InChIKey of (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one?
The InChIKey is TXNICMSEHSRCQN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19NO5/c1-12-10-13-6-7-15(25)20-18(13)17(11-12)28-22(20)19-14(4-3-5-16(19)27-2)21(26)23(22)8-9-24/h3-7,10-11,24-25H,8-9H2,1-2H3/t22-/m1/s1.
What are the key properties of (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one?
(3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one has a molecular weight of 377.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-hydroxy-2'-(2-hydroxyethyl)-4'-methoxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-3,3'-isoindole]-1'-one is sourced from PubChem (CID 156581540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).