[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate

C22H36O6 — CID 122187007

IUPAC[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC(=O)[C@@H](C)[C@]21CC[C@@](C)(CCO)O1
InChIInChI=1S/C22H36O6/c1-14-16(25)12-17-20(4,13-27-15(2)24)18(26)6-7-21(17,5)22(14)9-8-19(3,28-22)10-11-23/h14,17-18,23,26H,6-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22-/m1/s1
InChIKeyCBDKPIJNECSIQI-DBPZYVDISA-N
MW396.52 g/mol
LogP2.63
Rot. Bonds4

About [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate

[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate (PubChem CID 122187007) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
PubChem CID122187007
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC(=O)[C@@H](C)[C@]21CC[C@@](C)(CCO)O1
InChIInChI=1S/C22H36O6/c1-14-16(25)12-17-20(4,13-27-15(2)24)18(26)6-7-21(17,5)22(14)9-8-19(3,28-22)10-11-23/h14,17-18,23,26H,6-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22-/m1/s1
InChIKeyCBDKPIJNECSIQI-DBPZYVDISA-N
XLogP2.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate (CID 122187007) is [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC(=O)[C@@H](C)[C@]21CC[C@@](C)(CCO)O1.
What is the InChIKey of [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
The InChIKey is CBDKPIJNECSIQI-DBPZYVDISA-N. The full InChI is InChI=1S/C22H36O6/c1-14-16(25)12-17-20(4,13-27-15(2)24)18(26)6-7-21(17,5)22(14)9-8-19(3,28-22)10-11-23/h14,17-18,23,26H,6-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22-/m1/s1.
What are the key properties of [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate?
[(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate has a molecular weight of 396.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,5R,5'S,6S,8aS)-2-hydroxy-5'-(2-hydroxyethyl)-1,4a,5',6-tetramethyl-7-oxospiro[2,3,4,6,8,8a-hexahydronaphthalene-5,2'-oxolane]-1-yl]methyl acetate is sourced from PubChem (CID 122187007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).