(3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one

C15H22O6 — CID 102150894

IUPAC(3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
SMILESO=C1O[C@@H]2[C@H]3[C@H](CO)CC[C@H]3[C@]3(CC[C@H]2[C@@]1(O)CO)CO3
InChIInChI=1S/C15H22O6/c16-5-8-1-2-9-11(8)12-10(3-4-14(9)7-20-14)15(19,6-17)13(18)21-12/h8-12,16-17,19H,1-7H2/t8-,9+,10+,11-,12-,14-,15-/m0/s1
InChIKeyWDTAONOOISZVFX-SNVGUIIKSA-N
MW298.34 g/mol
LogP-0.55
Rot. Bonds2

About (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one

(3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one (PubChem CID 102150894) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
PubChem CID102150894
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
SMILESO=C1O[C@@H]2[C@H]3[C@H](CO)CC[C@H]3[C@]3(CC[C@H]2[C@@]1(O)CO)CO3
InChIInChI=1S/C15H22O6/c16-5-8-1-2-9-11(8)12-10(3-4-14(9)7-20-14)15(19,6-17)13(18)21-12/h8-12,16-17,19H,1-7H2/t8-,9+,10+,11-,12-,14-,15-/m0/s1
InChIKeyWDTAONOOISZVFX-SNVGUIIKSA-N
XLogP-0.55
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one with MolForge

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Related Compounds

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CID 101007374
(3R,3aR,6aR,8S,9S,9aR,9bR)-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
CID 162906184
1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 163064866
(1R,3aS,4R,5S,5aS,8aS,9aS)-1,4-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 163035080
(3R,3aR,6aR,9aR,9bR)-3-hydroxy-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 10979139
2-[3-[(3R)-6-oxo-1-oxaspiro[2.5]octan-4-yl]oxiran-2-yl]acetic acid
CID 134270794
(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
CID 10400596
(4aS,7S,7aR)-7-(hydroxymethyl)-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-2-one
CID 53495417
(3R,3aR,6S,7R,7aS)-6-ethenyl-3-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 163011240
(3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
CID 139587067
(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one
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[(3R,3aR,6aR,9S,9aR,9bR)-3-(hydroxymethyl)-9-methyl-6-methylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] acetate
CID 15127110

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The IUPAC name of (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one (CID 102150894) is (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one.
What is the SMILES notation for (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The canonical SMILES for (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one is O=C1O[C@@H]2[C@H]3[C@H](CO)CC[C@H]3[C@]3(CC[C@H]2[C@@]1(O)CO)CO3.
What is the InChIKey of (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The InChIKey is WDTAONOOISZVFX-SNVGUIIKSA-N. The full InChI is InChI=1S/C15H22O6/c16-5-8-1-2-9-11(8)12-10(3-4-14(9)7-20-14)15(19,6-17)13(18)21-12/h8-12,16-17,19H,1-7H2/t8-,9+,10+,11-,12-,14-,15-/m0/s1.
What are the key properties of (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
(3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one has a molecular weight of 298.34 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR,9R,9aS,9bR)-3-hydroxy-3,9-bis(hydroxymethyl)spiro[4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one is sourced from PubChem (CID 102150894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).