(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one

C15H22O5 — CID 122401485

IUPAC(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
SMILESC[C@H]1C[C@H]2OC(=O)C(CO)=C2C[C@@]2(C)[C@H]1[C@@H](O)C[C@@H]2O
InChIInChI=1S/C15H22O5/c1-7-3-11-8(9(6-16)14(19)20-11)5-15(2)12(18)4-10(17)13(7)15/h7,10-13,16-18H,3-6H2,1-2H3/t7-,10-,11+,12-,13+,15+/m0/s1
InChIKeyKHMNAJHVUOIMSZ-YAHBZEKOSA-N
MW282.34 g/mol
LogP0.38
Rot. Bonds1

About (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one

(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one (PubChem CID 122401485) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
PubChem CID122401485
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
SMILESC[C@H]1C[C@H]2OC(=O)C(CO)=C2C[C@@]2(C)[C@H]1[C@@H](O)C[C@@H]2O
InChIInChI=1S/C15H22O5/c1-7-3-11-8(9(6-16)14(19)20-11)5-15(2)12(18)4-10(17)13(7)15/h7,10-13,16-18H,3-6H2,1-2H3/t7-,10-,11+,12-,13+,15+/m0/s1
InChIKeyKHMNAJHVUOIMSZ-YAHBZEKOSA-N
XLogP0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one with MolForge

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Related Compounds

(5R,8aS)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one
CID 146116106
(1S,7S,9S,10R,12S)-4-(hydroxymethyl)-9-methyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
CID 118707475
6-ethyl-11-hydroxy-9,10-dimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
CID 162871130
7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162933430
[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate
CID 162817327
(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
CID 73212332
(1S,2R,4R,7E)-12-(hydroxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradeca-7,11-dien-13-one
CID 14466147
[(5Z,7S,9R,11aR)-7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 163194481
[7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 162921902
(1S,2R,6R,7R,8R,9R,11S)-6,9-dihydroxy-3,3,7,11-tetramethyltricyclo[5.4.0.02,8]undecan-4-one
CID 10956046
(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10559805
(1S,2R,5S,7R,11R,12S,13R)-2-hydroxy-16-(hydroxymethyl)-2,7,11-trimethyl-6,14,19-trioxatetracyclo[10.6.1.05,7.013,17]nonadec-16-en-15-one
CID 10618909

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one (CID 122401485) is (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one is C[C@H]1C[C@H]2OC(=O)C(CO)=C2C[C@@]2(C)[C@H]1[C@@H](O)C[C@@H]2O.
What is the InChIKey of (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
The InChIKey is KHMNAJHVUOIMSZ-YAHBZEKOSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-3-11-8(9(6-16)14(19)20-11)5-15(2)12(18)4-10(17)13(7)15/h7,10-13,16-18H,3-6H2,1-2H3/t7-,10-,11+,12-,13+,15+/m0/s1.
What are the key properties of (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one?
(3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one has a molecular weight of 282.34 g/mol, XLogP of 0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,6S,8S,8aS)-6,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-3a,4,5,5a,6,7,8,9-octahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 122401485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).