(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

C15H24O4 — CID 162847976

IUPAC(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12
InChIInChI=1S/C15H24O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h8-12,17-18H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15-/m0/s1
InChIKeyCXGLIVARJHWMMT-HNHGFODNSA-N
MW268.35 g/mol
LogP1.49
Rot. Bonds

About (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one

(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (PubChem CID 162847976) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
PubChem CID162847976
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
SMILESC[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12
InChIInChI=1S/C15H24O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h8-12,17-18H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15-/m0/s1
InChIKeyCXGLIVARJHWMMT-HNHGFODNSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The IUPAC name of (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one (CID 162847976) is (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The canonical SMILES for (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12.
What is the InChIKey of (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
The InChIKey is CXGLIVARJHWMMT-HNHGFODNSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h8-12,17-18H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15-/m0/s1.
What are the key properties of (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one?
(1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one has a molecular weight of 268.35 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5S,5aR,8R,8aR,9aR)-5,8-dihydroxy-1,5,8-trimethyl-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 162847976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).