12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one

C12H18O5 — CID 91430371

IUPAC12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one
SMILESCC(C)C1(C)C2OCOC1C1OC(=O)CC1O2
InChIInChI=1S/C12H18O5/c1-6(2)12(3)10-9-7(4-8(13)17-9)16-11(12)15-5-14-10/h6-7,9-11H,4-5H2,1-3H3
InChIKeyMTRVMUMDGCNSQK-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.06
Rot. Bonds1

About 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one

12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one (PubChem CID 91430371) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one.

Molecular Properties

Compound Name12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one
PubChem CID91430371
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one
SMILESCC(C)C1(C)C2OCOC1C1OC(=O)CC1O2
InChIInChI=1S/C12H18O5/c1-6(2)12(3)10-9-7(4-8(13)17-9)16-11(12)15-5-14-10/h6-7,9-11H,4-5H2,1-3H3
InChIKeyMTRVMUMDGCNSQK-UHFFFAOYSA-N
XLogP1.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one with MolForge

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Related Compounds

[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate
CID 137303048
1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 58078445
methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3R,4S,6R)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 58153225
(2R,5S,6R,9R)-3,8,11,13-tetraoxatetracyclo[7.4.0.02,6.05,7]tridecan-4-one
CID 58620373
2,2,7-Trimethyl-4-(2-methyl-1,3-dioxolan-4-yl)-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 59716398
methyl (3aR,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3S,4S,6S)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 70793555
(3aR,4S,6S,7R,7aR)-4-((R)-1,2-diacetoxyethyl)tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6,7-diyldiacetate
CID 131749848
[(5R,6R,7S,7aS)-7-acetyloxy-3-methyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]methyl acetate
CID 139475986
methyl (3aR,6R,7aR)-4-[(1R,2R)-1-acetyloxy-2-methylbutyl]-6-[[(3S,4S,6S)-6-methoxy-3,4,5-trimethyloxan-2-yl]methoxy]-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-6-carboxylate
CID 160418316
5-(3,3-Dimethyl-2-oxopentyl)-10,11-dimethoxy-10,11-dimethyl-3,7,9,12-tetraoxatricyclo[6.4.0.02,6]dodecan-4-one
CID 170442584

Frequently Asked Questions

What is the IUPAC name of 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one?
The IUPAC name of 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one (CID 91430371) is 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one.
What is the SMILES notation for 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one?
The canonical SMILES for 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one is CC(C)C1(C)C2OCOC1C1OC(=O)CC1O2.
What is the InChIKey of 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one?
The InChIKey is MTRVMUMDGCNSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-6(2)12(3)10-9-7(4-8(13)17-9)16-11(12)15-5-14-10/h6-7,9-11H,4-5H2,1-3H3.
What are the key properties of 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one?
12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one has a molecular weight of 242.27 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-12-propan-2-yl-3,7,9,11-tetraoxatricyclo[6.3.1.02,6]dodecan-4-one is sourced from PubChem (CID 91430371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).