(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one

C15H22O4 — CID 163000598

IUPAC(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
SMILESC[C@H]1CC2=C(COC2=O)C[C@@H]2C[C@@](C)(CO)[C@H](O)[C@@H]21
InChIInChI=1S/C15H22O4/c1-8-3-11-10(6-19-14(11)18)4-9-5-15(2,7-16)13(17)12(8)9/h8-9,12-13,16-17H,3-7H2,1-2H3/t8-,9+,12+,13+,15-/m0/s1
InChIKeyXNCROXXXRUTAOE-KLDWPMRUSA-N
MW266.34 g/mol
LogP1.27
Rot. Bonds1

About (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one

(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one (PubChem CID 163000598) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one.

Molecular Properties

Compound Name(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
PubChem CID163000598
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one
SMILESC[C@H]1CC2=C(COC2=O)C[C@@H]2C[C@@](C)(CO)[C@H](O)[C@@H]21
InChIInChI=1S/C15H22O4/c1-8-3-11-10(6-19-14(11)18)4-9-5-15(2,7-16)13(17)12(8)9/h8-9,12-13,16-17H,3-7H2,1-2H3/t8-,9+,12+,13+,15-/m0/s1
InChIKeyXNCROXXXRUTAOE-KLDWPMRUSA-N
XLogP1.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one with MolForge

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Related Compounds

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CID 71681913
(2-bromo-1-methylcyclopropyl)methanol
CID 12502936
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
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3-hydroxy-11-(hydroxymethyl)-2,6,11-trimethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
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bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate
CID 139038171
(4R,4aS,6R,6aR,7S,10aR,11aR,11bS)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870874
(4R,4aS,6R,6aR,7S,10aR,11aR,11bR)-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 124870872
(3R,6S,7S)-6,7-dihydroxy-3,7-dimethyl-3,4,5,6-tetrahydro-1H-isochromen-8-one
CID 122374715
(2aS,3R,6S,7R,7bS)-7-hydroxy-6-(hydroxymethyl)-3,6,7b-trimethyl-1,2,2a,3,5,7-hexahydrocyclobuta[e]inden-4-one
CID 14081209
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
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CID 178070063

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one?
The IUPAC name of (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one (CID 163000598) is (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one.
What is the SMILES notation for (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one?
The canonical SMILES for (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one is C[C@H]1CC2=C(COC2=O)C[C@@H]2C[C@@](C)(CO)[C@H](O)[C@@H]21.
What is the InChIKey of (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one?
The InChIKey is XNCROXXXRUTAOE-KLDWPMRUSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-3-11-10(6-19-14(11)18)4-9-5-15(2,7-16)13(17)12(8)9/h8-9,12-13,16-17H,3-7H2,1-2H3/t8-,9+,12+,13+,15-/m0/s1.
What are the key properties of (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one?
(5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one has a molecular weight of 266.34 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,6R,7S,8aR)-6-hydroxy-7-(hydroxymethyl)-5,7-dimethyl-1,4,5,5a,6,8,8a,9-octahydroazuleno[5,6-c]furan-3-one is sourced from PubChem (CID 163000598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).