(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine

C11H18O3 — CID 102432277

IUPAC(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine
SMILESCC1C[C@H]2OC(C)(C)O[C@H]2/C=C\CO1
InChIInChI=1S/C11H18O3/c1-8-7-10-9(5-4-6-12-8)13-11(2,3)14-10/h4-5,8-10H,6-7H2,1-3H3/b5-4-/t8?,9-,10+/m0/s1
InChIKeyMKLPTLSHXFRIJU-RISRVSJLSA-N
MW198.26 g/mol
LogP1.87
Rot. Bonds

About (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine

(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine (PubChem CID 102432277) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine.

Molecular Properties

Compound Name(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine
PubChem CID102432277
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine
SMILESCC1C[C@H]2OC(C)(C)O[C@H]2/C=C\CO1
InChIInChI=1S/C11H18O3/c1-8-7-10-9(5-4-6-12-8)13-11(2,3)14-10/h4-5,8-10H,6-7H2,1-3H3/b5-4-/t8?,9-,10+/m0/s1
InChIKeyMKLPTLSHXFRIJU-RISRVSJLSA-N
XLogP1.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,5S,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 15834237
(3aS,5R,9S,10E,11aS)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-d]oxecin-7-one
CID 71474776
(3aR,4E,7S,15aS)-2,2,7,13-tetramethyl-9-methylidene-10,11-didehydro-6,7,8,12,13,14,15,15a-octahydro-3aH-cyclotetradeca[d][1,3]dioxole
CID 59721604
(3R)-3-[(2R)-2,5-dihydrofuran-2-yl]-1,4-dioxaspiro[4.5]decane
CID 135038138
(4aR,8aS)-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 15329988
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 101414101
(1R,5S,14S)-11-[tert-butyl(dimethyl)silyl]oxy-5,16,16-trimethyl-6,15,17-trioxabicyclo[12.3.0]heptadec-2-en-8-yn-7-one
CID 91097886
1-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanone
CID 11579201
(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 91250411
(2Z,6S,10R,11E,14R)-18,20-dimethoxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 11003944
(3aS,4S,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 11321372

Frequently Asked Questions

What is the IUPAC name of (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine?
The IUPAC name of (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine (CID 102432277) is (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine.
What is the SMILES notation for (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine?
The canonical SMILES for (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine is CC1C[C@H]2OC(C)(C)O[C@H]2/C=C\CO1.
What is the InChIKey of (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine?
The InChIKey is MKLPTLSHXFRIJU-RISRVSJLSA-N. The full InChI is InChI=1S/C11H18O3/c1-8-7-10-9(5-4-6-12-8)13-11(2,3)14-10/h4-5,8-10H,6-7H2,1-3H3/b5-4-/t8?,9-,10+/m0/s1.
What are the key properties of (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine?
(3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine has a molecular weight of 198.26 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8Z,9aS)-2,2,5-trimethyl-4,5,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]oxocine is sourced from PubChem (CID 102432277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).