(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one

C17H26O4 — CID 10541840

IUPAC(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
SMILESCCO[C@@]1(C)CC2=C(C(=O)OC2)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21
InChIInChI=1S/C17H26O4/c1-5-21-17(4)6-10-9-20-15(19)13(10)14(18)11-7-16(2,3)8-12(11)17/h11-12,14,18H,5-9H2,1-4H3/t11-,12-,14+,17-/m0/s1
InChIKeyVILMWSRAKSBVQN-DIGLBZAJSA-N
MW294.39 g/mol
LogP2.45
Rot. Bonds2

About (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one

(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one (PubChem CID 10541840) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one.

Molecular Properties

Compound Name(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
PubChem CID10541840
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
SMILESCCO[C@@]1(C)CC2=C(C(=O)OC2)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21
InChIInChI=1S/C17H26O4/c1-5-21-17(4)6-10-9-20-15(19)13(10)14(18)11-7-16(2,3)8-12(11)17/h11-12,14,18H,5-9H2,1-4H3/t11-,12-,14+,17-/m0/s1
InChIKeyVILMWSRAKSBVQN-DIGLBZAJSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one with MolForge

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Related Compounds

3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 138989886
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
(5S,5aS,8aR)-9-chloro-5-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10062457
(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde
CID 46867351
(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
CID 129428969
trans-(1S,2R)-2-ethoxy-2-methylcyclopropan-1-amine
CID 102199308
2,2-diethoxy-3,4-dihydroxycyclobutan-1-one
CID 118574697
4-hydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
CID 22967439
(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 71681913
(3R,4R,5S,6S)-2-ethoxy-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 141134965
2-ethoxy-2-methyl-1,3-dioxan-5-one
CID 25205700
1-ethoxy-8,8-dimethylbicyclo[2.2.2]octane-2,5-dione
CID 15113072

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
The IUPAC name of (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one (CID 10541840) is (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one.
What is the SMILES notation for (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
The canonical SMILES for (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one is CCO[C@@]1(C)CC2=C(C(=O)OC2)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21.
What is the InChIKey of (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
The InChIKey is VILMWSRAKSBVQN-DIGLBZAJSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-21-17(4)6-10-9-20-15(19)13(10)14(18)11-7-16(2,3)8-12(11)17/h11-12,14,18H,5-9H2,1-4H3/t11-,12-,14+,17-/m0/s1.
What are the key properties of (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one?
(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one has a molecular weight of 294.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one is sourced from PubChem (CID 10541840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).