(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one

C20H30O3 — CID 134840149

IUPAC(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
SMILESCC(C)[C@H]1CC2(OCCO2)C2C(=O)C3=C(CCCC3)CC[C@@]21C
InChIInChI=1S/C20H30O3/c1-13(2)16-12-20(22-10-11-23-20)18-17(21)15-7-5-4-6-14(15)8-9-19(16,18)3/h13,16,18H,4-12H2,1-3H3/t16-,18?,19-/m1/s1
InChIKeyBDPYSHXLBUTQQH-LPZUGFHBSA-N
MW318.46 g/mol
LogP4.26
Rot. Bonds1

About (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one

(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one (PubChem CID 134840149) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one.

Molecular Properties

Compound Name(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
PubChem CID134840149
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
SMILESCC(C)[C@H]1CC2(OCCO2)C2C(=O)C3=C(CCCC3)CC[C@@]21C
InChIInChI=1S/C20H30O3/c1-13(2)16-12-20(22-10-11-23-20)18-17(21)15-7-5-4-6-14(15)8-9-19(16,18)3/h13,16,18H,4-12H2,1-3H3/t16-,18?,19-/m1/s1
InChIKeyBDPYSHXLBUTQQH-LPZUGFHBSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-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

3-methyl-3-[(Z)-5-methylhex-2-enyl]oxolan-2-one
CID 67952223
3,4,5,6,7,8-hexahydronaphthalene-1,2-dione
CID 22709046
1-cyclopropyl-1-methyl-2-propan-2-ylcyclopropane
CID 123698843
(5'R,8'S,9'S,10'R,13'R,14'S,17'R)-10',13'-dimethyl-17'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,6'-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566088
2-(1-methyl-2-oxo-5-propan-2-ylcyclopentyl)acetaldehyde
CID 86213229
(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
CID 11557955
(3R,3aR)-8-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,7-hexahydroazulen-1-one
CID 16719355
cis-(2S,3S)-2-methyl-3-propan-2-yl-2-prop-2-enylcyclopentan-1-one
CID 11171336
2,2-dimethylspiro[3,4,6,7,8,9-hexahydrobenzo[g]chromene-10,2'-oxirane]-5-one
CID 66559977
1,2,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-3-one
CID 11031398
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
2-propan-2-yl-5-oxaspiro[3.5]nonan-8-one
CID 103564969

Frequently Asked Questions

What is the IUPAC name of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one?
The IUPAC name of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one (CID 134840149) is (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one.
What is the SMILES notation for (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one?
The canonical SMILES for (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one is CC(C)[C@H]1CC2(OCCO2)C2C(=O)C3=C(CCCC3)CC[C@@]21C.
What is the InChIKey of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one?
The InChIKey is BDPYSHXLBUTQQH-LPZUGFHBSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)16-12-20(22-10-11-23-20)18-17(21)15-7-5-4-6-14(15)8-9-19(16,18)3/h13,16,18H,4-12H2,1-3H3/t16-,18?,19-/m1/s1.
What are the key properties of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one?
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one has a molecular weight of 318.46 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one is sourced from PubChem (CID 134840149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).