(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one

C14H22O3 — CID 53348444

IUPAC(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
SMILESCC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)CC[C@]12C
InChIInChI=1S/C14H22O3/c1-9(2)10-8-14(16-6-7-17-14)12-11(15)4-5-13(10,12)3/h9-10,12H,4-8H2,1-3H3/t10-,12-,13-/m1/s1
InChIKeyQQWABTZVELDQIM-RAIGVLPGSA-N
MW238.33 g/mol
LogP2.39
Rot. Bonds1

About (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one

(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one (PubChem CID 53348444) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one.

Molecular Properties

Compound Name(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
PubChem CID53348444
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
SMILESCC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)CC[C@]12C
InChIInChI=1S/C14H22O3/c1-9(2)10-8-14(16-6-7-17-14)12-11(15)4-5-13(10,12)3/h9-10,12H,4-8H2,1-3H3/t10-,12-,13-/m1/s1
InChIKeyQQWABTZVELDQIM-RAIGVLPGSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one with MolForge

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Related Compounds

4-[(3aR,6aR)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
CID 90682019
(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one
CID 90682020
(3'S,3'aR,6'aR)-3'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 11481005
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
7,10-Dioxadispiro[4.0.46.35]tridecan-4-one
CID 85856310
(3'aR,4'R)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one
CID 134859077
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
(1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
CID 139057878
4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
CID 162412944
Spiro(bicycl[3.3.0]octan-8-one)-2,2'-(1',3'-dioxolane), 1,4',5'-trimethyl-
CID 581491
(1'S,6'S)-1',9',9'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[4.2.1]nonane]-7'-one
CID 10105624
(3S,3aS,6aS)-3-(1,3-dioxolan-2-ylmethyl)-3,3a,6a-trimethyl-1,4,5,6-tetrahydropentalen-2-one
CID 10444941

Frequently Asked Questions

What is the IUPAC name of (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one?
The IUPAC name of (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one (CID 53348444) is (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one.
What is the SMILES notation for (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one?
The canonical SMILES for (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one is CC(C)[C@H]1CC2(OCCO2)[C@@H]2C(=O)CC[C@]12C.
What is the InChIKey of (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one?
The InChIKey is QQWABTZVELDQIM-RAIGVLPGSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)10-8-14(16-6-7-17-14)12-11(15)4-5-13(10,12)3/h9-10,12H,4-8H2,1-3H3/t10-,12-,13-/m1/s1.
What are the key properties of (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one?
(3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one has a molecular weight of 238.33 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'R,6'aS)-3'a-methyl-4'-propan-2-ylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-one is sourced from PubChem (CID 53348444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).