(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione

C10H12O6 — CID 134883038

IUPAC(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2COC(=O)C1=O
InChIInChI=1S/C10H12O6/c1-10(2)15-6-4-3-13-9(12)5(11)7(14-4)8(6)16-10/h4,6-8H,3H2,1-2H3/t4-,6-,7+,8-/m0/s1
InChIKeyAMSBWYRPQFTKOS-JPCMASIJSA-N
MW228.20 g/mol
LogP-0.60
Rot. Bonds

About (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione

(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione (PubChem CID 134883038) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
PubChem CID134883038
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2COC(=O)C1=O
InChIInChI=1S/C10H12O6/c1-10(2)15-6-4-3-13-9(12)5(11)7(14-4)8(6)16-10/h4,6-8H,3H2,1-2H3/t4-,6-,7+,8-/m0/s1
InChIKeyAMSBWYRPQFTKOS-JPCMASIJSA-N
XLogP-0.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione with MolForge

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Related Compounds

(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599
(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11208013
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 11659944
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 11769838
(1R,2R,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 11790956
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 13182307
ethyl 3-[(3aR,5R,6S,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101478845
methyl 2-[(3aS,4S,6S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 134860868
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[5.3.1.02,6]undecane-8,10-dione
CID 134883037
(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 10945102
(3aS,6R,6aS)-2,2-dimethyl-6-[(2S)-oxiran-2-yl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25229481
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-oxotetradecoxy)oxolane-2,3-dione
CID 57111757

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione?
The IUPAC name of (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione (CID 134883038) is (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione?
The canonical SMILES for (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1O[C@H]2COC(=O)C1=O.
What is the InChIKey of (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione?
The InChIKey is AMSBWYRPQFTKOS-JPCMASIJSA-N. The full InChI is InChI=1S/C10H12O6/c1-10(2)15-6-4-3-13-9(12)5(11)7(14-4)8(6)16-10/h4,6-8H,3H2,1-2H3/t4-,6-,7+,8-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione?
(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione has a molecular weight of 228.20 g/mol, XLogP of -0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione is sourced from PubChem (CID 134883038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).