(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

C17H26O3 — CID 11208205

IUPAC(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
SMILESCC(C)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C2=CC(=O)CCC[C@@]21C
InChIInChI=1S/C17H26O3/c1-10(2)13-15-14(19-16(3,4)20-15)12-9-11(18)7-6-8-17(12,13)5/h9-10,13-15H,6-8H2,1-5H3/t13-,14+,15-,17-/m0/s1
InChIKeyDULHDPPEJRASMM-IVSAIRAKSA-N
MW278.39 g/mol
LogP3.48
Rot. Bonds1

About (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

(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 (PubChem CID 11208205) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11208205
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(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
SMILESCC(C)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C2=CC(=O)CCC[C@@]21C
InChIInChI=1S/C17H26O3/c1-10(2)13-15-14(19-16(3,4)20-15)12-9-11(18)7-6-8-17(12,13)5/h9-10,13-15H,6-8H2,1-5H3/t13-,14+,15-,17-/m0/s1
InChIKeyDULHDPPEJRASMM-IVSAIRAKSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
CID 11032749
ethyl (3aR,6S,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 11462669
ethyl (8R,11R,12R,13S,17R)-8,11,15,15-tetramethyl-5-oxo-12-propan-2-yl-14,16-dioxatetracyclo[9.6.0.03,8.013,17]heptadeca-1,3-diene-4-carboxylate
CID 11575273
ethyl 5-[(3aR,6R,8aR,9R,9aS)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxol-6-yl]-3-oxopentanoate
CID 11611811
methyl (3aS,8aS,9S,9aR)-5-hydroxy-2,2,8a-trimethyl-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 134879329
methyl (3aS,6R,8aS,9S,9aR)-2,2,6,8a-tetramethyl-5-oxo-9-propan-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carboxylate
CID 134932849
(1R,3S,8aR)-8a-methyl-3-(oxan-2-yloxy)-1-propan-2-yl-1,2,3,6,7,8-hexahydroazulen-5-one
CID 11141308
ethyl (1R,4E,10E,12R,16S,17R)-1,4,8,14,14-pentamethyl-9-oxo-17-propan-2-yl-13,15-dioxatricyclo[9.6.0.012,16]heptadeca-4,10-diene-6-carboxylate
CID 11224251
(3aR,5R,6S,8aR,9R,9aS)-5-hydroxy-2,2,6,8a-tetramethyl-9-propan-2-yl-5-prop-1-en-2-yl-7,8,9,9a-tetrahydro-3aH-azuleno[1,2-d][1,3]dioxole-6-carbaldehyde
CID 11428444
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C2=CC(=O)CCC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is DULHDPPEJRASMM-IVSAIRAKSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)13-15-14(19-16(3,4)20-15)12-9-11(18)7-6-8-17(12,13)5/h9-10,13-15H,6-8H2,1-5H3/t13-,14+,15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 278.39 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11208205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).