(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane

C13H20O5 — CID 10729752

IUPAC(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
SMILESCO[C@H]1O[C@]2(C)O[C@]3(C)O[C@@H](OC)[C@@H]4C[C@H]1[C@@H]2[C@@H]43
InChIInChI=1S/C13H20O5/c1-12-8-6(10(14-3)16-12)5-7-9(8)13(2,18-12)17-11(7)15-4/h6-11H,5H2,1-4H3/t6-,7+,8-,9-,10-,11+,12+,13-/m1/s1
InChIKeyBEFUQVCABOGBAD-PLMFTYDBSA-N
MW256.30 g/mol
LogP1.32
Rot. Bonds2

About (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane

(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane (PubChem CID 10729752) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane.

Molecular Properties

Compound Name(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
PubChem CID10729752
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
SMILESCO[C@H]1O[C@]2(C)O[C@]3(C)O[C@@H](OC)[C@@H]4C[C@H]1[C@@H]2[C@@H]43
InChIInChI=1S/C13H20O5/c1-12-8-6(10(14-3)16-12)5-7-9(8)13(2,18-12)17-11(7)15-4/h6-11H,5H2,1-4H3/t6-,7+,8-,9-,10-,11+,12+,13-/m1/s1
InChIKeyBEFUQVCABOGBAD-PLMFTYDBSA-N
XLogP1.32
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane with MolForge

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Related Compounds

(1S,2R,3R,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11469877
(1S,2R,3S,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15976081
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 54754002
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
CID 102119234
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
CID 102119235
(1S,2S,5R)-2-methoxy-3-oxabicyclo[3.1.0]hexane
CID 142869266
(1S,2S,3S,4S,6R,7R,9S,11S)-1,11,13-trimethyl-10,12-dioxa-8-thia-13-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 10999109
2-methoxy-3-(2-methoxyoxan-3-yl)oxane
CID 575050
1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]
CID 101112323
(1R,2S,4R,5R,7S,9S)-8-methoxytetracyclo[7.1.0.02,4.05,7]decane
CID 98557846
1-benzyl-11-methyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15759530

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The IUPAC name of (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane (CID 10729752) is (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane.
What is the SMILES notation for (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The canonical SMILES for (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane is CO[C@H]1O[C@]2(C)O[C@]3(C)O[C@@H](OC)[C@@H]4C[C@H]1[C@@H]2[C@@H]43.
What is the InChIKey of (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The InChIKey is BEFUQVCABOGBAD-PLMFTYDBSA-N. The full InChI is InChI=1S/C13H20O5/c1-12-8-6(10(14-3)16-12)5-7-9(8)13(2,18-12)17-11(7)15-4/h6-11H,5H2,1-4H3/t6-,7+,8-,9-,10-,11+,12+,13-/m1/s1.
What are the key properties of (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane has a molecular weight of 256.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane is sourced from PubChem (CID 10729752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).