(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one

C19H30O3 — CID 11141308

IUPAC(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one
SMILESCC(C)[C@H]1C[C@H](OC2CCCCO2)C2=CC(=O)CCC[C@@]21C
InChIInChI=1S/C19H30O3/c1-13(2)15-12-17(22-18-8-4-5-10-21-18)16-11-14(20)7-6-9-19(15,16)3/h11,13,15,17-18H,4-10,12H2,1-3H3/t15-,17+,18?,19-/m1/s1
InChIKeyOPRCIONUDPBDFT-NPCOKCSOSA-N
MW306.45 g/mol
LogP4.26
Rot. Bonds3

About (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one

(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one (PubChem CID 11141308) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one.

Molecular Properties

Compound Name(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one
PubChem CID11141308
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one
SMILESCC(C)[C@H]1C[C@H](OC2CCCCO2)C2=CC(=O)CCC[C@@]21C
InChIInChI=1S/C19H30O3/c1-13(2)15-12-17(22-18-8-4-5-10-21-18)16-11-14(20)7-6-9-19(15,16)3/h11,13,15,17-18H,4-10,12H2,1-3H3/t15-,17+,18?,19-/m1/s1
InChIKeyOPRCIONUDPBDFT-NPCOKCSOSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,8aR,9R,9aS)-2,2,8a-trimethyl-9-propan-2-yl-3a,6,7,8,9,9a-hexahydroazuleno[1,2-d][1,3]dioxol-5-one
CID 11208205
(7S,10R,13R,14R)-5,5,10,13-tetramethyl-14-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,7.013,17]octadeca-1,17-dien-16-one
CID 11245298
4-(oxan-2-yloxy)-3-[(1S)-1,2,2-trimethylcyclopentyl]cyclohex-2-en-1-one
CID 10804611
[(1S,3R,3aR)-3a-methyl-7-oxo-3-propan-2-yl-1,2,3,4,5,6-hexahydroazulen-1-yl] 2,2-dimethylpropanoate
CID 11266767
[(1R,3S,5R,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-azulen-5-yl] acetate
CID 11727833
(1R,6R,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one
CID 46178054
(1'R,8'aR)-8'a-methyl-1'-propan-2-yl-6'-prop-2-enylspiro[1,3-dioxolane-2,3'-2,6,7,8-tetrahydro-1H-azulene]-5'-one
CID 46915472
(1R,6S,8aR)-6,8a-dimethyl-1-propan-2-yl-6-prop-2-enylspiro[1,2,7,8-tetrahydroazulene-3,2'-1,3-dioxolane]-5-one
CID 50916401
(6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970867
(6S)-2,6-dimethyl-6-[2-[(5R)-5-[(2R)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970868
(6S)-2,6-dimethyl-6-[2-[(5S)-5-[(2S)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970869
(6S)-2,6-dimethyl-6-[2-[(5R)-5-[(2S)-oxan-2-yl]oxycyclopenten-1-yl]ethyl]cyclohexene-1-carbaldehyde
CID 93970870

Frequently Asked Questions

What is the IUPAC name of (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one?
The IUPAC name of (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one (CID 11141308) is (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one.
What is the SMILES notation for (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one?
The canonical SMILES for (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one is CC(C)[C@H]1C[C@H](OC2CCCCO2)C2=CC(=O)CCC[C@@]21C.
What is the InChIKey of (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one?
The InChIKey is OPRCIONUDPBDFT-NPCOKCSOSA-N. The full InChI is InChI=1S/C19H30O3/c1-13(2)15-12-17(22-18-8-4-5-10-21-18)16-11-14(20)7-6-9-19(15,16)3/h11,13,15,17-18H,4-10,12H2,1-3H3/t15-,17+,18?,19-/m1/s1.
What are the key properties of (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one?
(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one has a molecular weight of 306.45 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one is sourced from PubChem (CID 11141308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).