(3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one

C12H18O5 — CID 11665906

IUPAC(3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCOCO[C@@H](C)[C@@]12C=CC(=O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C12H18O5/c1-8(15-7-14-4)12-6-5-9(13)10(12)16-11(2,3)17-12/h5-6,8,10H,7H2,1-4H3/t8-,10-,12-/m0/s1
InChIKeyRSVBFJOYUIKOJL-PEXQALLHSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds4

About (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one

(3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one (PubChem CID 11665906) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one.

Molecular Properties

Compound Name(3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one
PubChem CID11665906
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one
SMILESCOCO[C@@H](C)[C@@]12C=CC(=O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C12H18O5/c1-8(15-7-14-4)12-6-5-9(13)10(12)16-11(2,3)17-12/h5-6,8,10H,7H2,1-4H3/t8-,10-,12-/m0/s1
InChIKeyRSVBFJOYUIKOJL-PEXQALLHSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3a,6a-Dimethylcyclopenta[d][1,3]dioxol-4-one
CID 167461265
2,4,7-Trioxatricyclo[6.3.0.01,5]undeca-5,10-dien-9-one
CID 176096728
(3aS,6aS)-3a-(methoxymethoxymethyl)-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-4-one
CID 10911304
(1S,2S,6S,7S)-2,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 11020529
(3aS,6aR)-3a-[(1R)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one
CID 11345513
(4R,5R)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 21601315
(4S,5R)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 21601317
4-Ethyl-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
CID 45094968
4-Ethyl-6-hydroxy-2,2-dimethyl-1,3-dioxaspiro[4.4]non-7-en-9-one
CID 45095068
1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone
CID 56935436
(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 101096669
2,2-Dimethyl-4-propan-2-yl-1,3-dioxaspiro[4.4]non-7-ene-6,9-dione
CID 101198784

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one?
The IUPAC name of (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one (CID 11665906) is (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one.
What is the SMILES notation for (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one?
The canonical SMILES for (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one is COCO[C@@H](C)[C@@]12C=CC(=O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one?
The InChIKey is RSVBFJOYUIKOJL-PEXQALLHSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(15-7-14-4)12-6-5-9(13)10(12)16-11(2,3)17-12/h5-6,8,10H,7H2,1-4H3/t8-,10-,12-/m0/s1.
What are the key properties of (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one?
(3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-6aH-cyclopenta[d][1,3]dioxol-6-one is sourced from PubChem (CID 11665906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).