(3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one

C24H33NO5 — CID 23874534

IUPAC(3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
SMILESCOc1cc2c3c(c1)[C@@]1(O[C@H](CCO)[C@@H](C(C)(C)O)[C@@H]1C)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C24H33NO5/c1-13-12-22(3,4)25-20-16(13)10-15(29-7)11-17(20)24(21(25)27)14(2)19(23(5,6)28)18(30-24)8-9-26/h10-12,14,18-19,26,28H,8-9H2,1-7H3/t14-,18+,19-,24+/m0/s1
InChIKeyYCEKOFKYBOUXLV-HVXFUGBPSA-N
MW415.53 g/mol
LogP3.24
Rot. Bonds4

About (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one

(3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one (PubChem CID 23874534) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
PubChem CID23874534
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name(3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one
SMILESCOc1cc2c3c(c1)[C@@]1(O[C@H](CCO)[C@@H](C(C)(C)O)[C@@H]1C)C(=O)N3C(C)(C)C=C2C
InChIInChI=1S/C24H33NO5/c1-13-12-22(3,4)25-20-16(13)10-15(29-7)11-17(20)24(21(25)27)14(2)19(23(5,6)28)18(30-24)8-9-26/h10-12,14,18-19,26,28H,8-9H2,1-7H3/t14-,18+,19-,24+/m0/s1
InChIKeyYCEKOFKYBOUXLV-HVXFUGBPSA-N
XLogP3.24
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one (CID 23874534) is (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one is COc1cc2c3c(c1)[C@@]1(O[C@H](CCO)[C@@H](C(C)(C)O)[C@@H]1C)C(=O)N3C(C)(C)C=C2C.
What is the InChIKey of (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
The InChIKey is YCEKOFKYBOUXLV-HVXFUGBPSA-N. The full InChI is InChI=1S/C24H33NO5/c1-13-12-22(3,4)25-20-16(13)10-15(29-7)11-17(20)24(21(25)27)14(2)19(23(5,6)28)18(30-24)8-9-26/h10-12,14,18-19,26,28H,8-9H2,1-7H3/t14-,18+,19-,24+/m0/s1.
What are the key properties of (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one?
(3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one has a molecular weight of 415.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S,4'S,5'R)-5'-(2-hydroxyethyl)-4'-(2-hydroxypropan-2-yl)-6-methoxy-3',9,11,11-tetramethylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,2'-oxolane]-2-one is sourced from PubChem (CID 23874534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).