(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]

C11H16O3 — CID 10012908

IUPAC(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
SMILESC[C@@H]1[C@@H]2[C@@H]3O[C@@H]3CC[C@@H]2C12OCCO2
InChIInChI=1S/C11H16O3/c1-6-9-7(2-3-8-10(9)14-8)11(6)12-4-5-13-11/h6-10H,2-5H2,1H3/t6-,7+,8-,9+,10-/m1/s1
InChIKeyZIELIPDWKORVCG-MQIGXGKASA-N
MW196.25 g/mol
LogP1.17
Rot. Bonds

About (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]

(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] (PubChem CID 10012908) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane].

Molecular Properties

Compound Name(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
PubChem CID10012908
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
SMILESC[C@@H]1[C@@H]2[C@@H]3O[C@@H]3CC[C@@H]2C12OCCO2
InChIInChI=1S/C11H16O3/c1-6-9-7(2-3-8-10(9)14-8)11(6)12-4-5-13-11/h6-10H,2-5H2,1H3/t6-,7+,8-,9+,10-/m1/s1
InChIKeyZIELIPDWKORVCG-MQIGXGKASA-N
XLogP1.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1'R,2'S,4'R,7'R)-spiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
CID 88603451
(2S,4R,8S)-8-methyl-3-oxatricyclo[5.1.0.02,4]octane
CID 163528323
(1'S,9'R)-5'-ethylspiro[1,3-dioxolane-2,2'-tricyclo[4.2.1.03,9]non-4-ene]
CID 130198240
2-methyl-3-(2-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87226973
(1'S,2'S,3'R,6'S,8'R)-2'-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-ynyl]-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 10253127
(9'R)-5'-ethylspiro[1,3-dioxolane-2,2'-tricyclo[4.2.1.03,9]non-4-ene];methane;molecular hydrogen
CID 145343232
7'-propan-2-ylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
CID 88516732
(1'R,2'S,4'R,7'R)-7'-methoxyspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]
CID 88639107
(4R,5R,10R,11S)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecane-4,10-diol
CID 11514035
3,8-dioxatricyclo[3.2.1.02,4]octane
CID 15647432
(2R)-2-methyl-7-oxabicyclo[4.1.0]heptane
CID 89065827
(1'R,2'S,3'R,6'S,9'S,13'R,15'S)-6'-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,10'-14-oxatetracyclo[7.6.0.02,6.013,15]pentadecane]-7'-one
CID 10088265

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
The IUPAC name of (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] (CID 10012908) is (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane].
What is the SMILES notation for (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
The canonical SMILES for (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] is C[C@@H]1[C@@H]2[C@@H]3O[C@@H]3CC[C@@H]2C12OCCO2.
What is the InChIKey of (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
The InChIKey is ZIELIPDWKORVCG-MQIGXGKASA-N. The full InChI is InChI=1S/C11H16O3/c1-6-9-7(2-3-8-10(9)14-8)11(6)12-4-5-13-11/h6-10H,2-5H2,1H3/t6-,7+,8-,9+,10-/m1/s1.
What are the key properties of (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane]?
(1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] has a molecular weight of 196.25 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,4'R,7'S,9'R)-9'-methylspiro[1,3-dioxolane-2,8'-3-oxatricyclo[5.2.0.02,4]nonane] is sourced from PubChem (CID 10012908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).