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

C15H24O4 — CID 10038682

IUPAC(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)C(CO)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C15H24O4/c1-8-5-12-9(10(7-16)14(18)19-12)6-15(2)11(8)3-4-13(15)17/h8-13,16-17H,3-7H2,1-2H3/t8-,9-,10?,11+,12+,13+,15+/m1/s1
InChIKeyRIFKOPMKIOWEAZ-LOFGOVQZSA-N
MW268.35 g/mol
LogP1.34
Rot. Bonds1

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

(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one (PubChem CID 10038682) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
PubChem CID10038682
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)C(CO)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C15H24O4/c1-8-5-12-9(10(7-16)14(18)19-12)6-15(2)11(8)3-4-13(15)17/h8-13,16-17H,3-7H2,1-2H3/t8-,9-,10?,11+,12+,13+,15+/m1/s1
InChIKeyRIFKOPMKIOWEAZ-LOFGOVQZSA-N
XLogP1.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1R,3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-[(2-pyrrolidin-1-ylethylamino)methyl]-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 155546591
(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
(3aR,7aS)-3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12516746
(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
CID 50987474
(1R,3aR,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 14996421
3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
CID 163113077
(3aR,7S,8aR)-6-ethenyl-3-(hydroxymethyl)-7-methyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 71472885
(3R,3aR,6R,7aR)-6-(hydroxymethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254454
(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 162889809
(1S,3R,7R,9S,10S,12S,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 163189112
bis[(3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,5-b]furan-9-yl] propanedioate
CID 118718672
(3aS,5R,8aR,9aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 135022024

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
The IUPAC name of (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one (CID 10038682) is (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one is C[C@@H]1C[C@@H]2OC(=O)C(CO)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
The InChIKey is RIFKOPMKIOWEAZ-LOFGOVQZSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-5-12-9(10(7-16)14(18)19-12)6-15(2)11(8)3-4-13(15)17/h8-13,16-17H,3-7H2,1-2H3/t8-,9-,10?,11+,12+,13+,15+/m1/s1.
What are the key properties of (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one?
(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one is sourced from PubChem (CID 10038682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).