(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane

C11H16O3 — CID 10845554

IUPAC(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane
SMILESC[C@@H]1O[C@H]2O[C@H]3O[C@H](C)[C@@H]4[C@H]3C[C@H]2[C@H]41
InChIInChI=1S/C11H16O3/c1-4-8-6-3-7-9(8)5(2)13-11(7)14-10(6)12-4/h4-11H,3H2,1-2H3/t4-,5+,6-,7+,8-,9-,10-,11+/m1/s1
InChIKeyLTQVRBNOQFTITA-GVNZCOONSA-N
MW196.25 g/mol
LogP1.37
Rot. Bonds

About (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane

(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane (PubChem CID 10845554) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane.

Molecular Properties

Compound Name(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane
PubChem CID10845554
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane
SMILESC[C@@H]1O[C@H]2O[C@H]3O[C@H](C)[C@@H]4[C@H]3C[C@H]2[C@H]41
InChIInChI=1S/C11H16O3/c1-4-8-6-3-7-9(8)5(2)13-11(7)14-10(6)12-4/h4-11H,3H2,1-2H3/t4-,5+,6-,7+,8-,9-,10-,11+/m1/s1
InChIKeyLTQVRBNOQFTITA-GVNZCOONSA-N
XLogP1.37
TPSA27.69 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 ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane with MolForge

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Related Compounds

(1S,2R,3S,4S,6R,7S,9R,11R)-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15972728
2,4,14-trioxapentacyclo[6.5.1.03,11.05,10.09,13]tetradecane
CID 85176520
(6S,13S)-5-methyl-4,12-dioxahexacyclo[7.5.0.02,7.03,6.010,14.011,13]tetradecane
CID 126605387
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
CID 23600006
11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane
CID 123539864
2,3-dimethyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b][1,4]dioxine
CID 544816
(1R,2R,3R,4R,6R,7S,8R,9S,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 6976892
(1R,2R,3S,4R,6S,7R,8S,9R,10R,12R)-5-oxahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecane
CID 124763737
(4S,5R)-4,5-dimethyl-2-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dioxolane
CID 11106592
(1S,3S,6S,8R,11S,13S,16S,18S,21S,23R,26S,28S,31S,33R,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 89128000
(1S,3S,6S,8S,11S,13R,16S,18S,21S,23S,26S,28R,31S,33S,36R,38R,40R,42R,44R,46R,48R)-5,10,15,20,25,30,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49-henicosamethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane
CID 89335777
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane?
The IUPAC name of (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane (CID 10845554) is (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane.
What is the SMILES notation for (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane?
The canonical SMILES for (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane is C[C@@H]1O[C@H]2O[C@H]3O[C@H](C)[C@@H]4[C@H]3C[C@H]2[C@H]41.
What is the InChIKey of (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane?
The InChIKey is LTQVRBNOQFTITA-GVNZCOONSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-8-6-3-7-9(8)5(2)13-11(7)14-10(6)12-4/h4-11H,3H2,1-2H3/t4-,5+,6-,7+,8-,9-,10-,11+/m1/s1.
What are the key properties of (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane?
(1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane has a molecular weight of 196.25 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,7R,9S,11S,12S)-5,11-dimethyl-6,8,10-trioxatetracyclo[7.3.0.03,7.04,12]dodecane is sourced from PubChem (CID 10845554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).