(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol

C12H16O5 — CID 101380507

IUPAC(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H]3[C@@H]([C@H]2O1)[C@H]1C=C[C@@H]3OO1
InChIInChI=1S/C12H16O5/c1-12(2)14-10-8-6-4-3-5(16-17-6)7(8)9(13)11(10)15-12/h3-11,13H,1-2H3/t5-,6+,7+,8-,9+,10+,11-/m0/s1
InChIKeyYUCULSAUUBXUQL-MWISEZIJSA-N
MW240.25 g/mol
LogP0.38
Rot. Bonds

About (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol

(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol (PubChem CID 101380507) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol.

Molecular Properties

Compound Name(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol
PubChem CID101380507
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol
SMILESCC1(C)O[C@H]2[C@H](O)[C@H]3[C@@H]([C@H]2O1)[C@H]1C=C[C@@H]3OO1
InChIInChI=1S/C12H16O5/c1-12(2)14-10-8-6-4-3-5(16-17-6)7(8)9(13)11(10)15-12/h3-11,13H,1-2H3/t5-,6+,7+,8-,9+,10+,11-/m0/s1
InChIKeyYUCULSAUUBXUQL-MWISEZIJSA-N
XLogP0.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol with MolForge

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Related Compounds

(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 163285082
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aR,4S,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11368010
(1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium
CID 59088461
2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
(3aS,4R,5R,7R,8R,8aS)-5,7-diethyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 54528686
(3aS,4R,5S,7S,7aR)-2,2-dimethyl-7-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 169294449
6-amino-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 123986902
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol?
The IUPAC name of (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol (CID 101380507) is (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol.
What is the SMILES notation for (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol?
The canonical SMILES for (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol is CC1(C)O[C@H]2[C@H](O)[C@H]3[C@@H]([C@H]2O1)[C@H]1C=C[C@@H]3OO1.
What is the InChIKey of (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol?
The InChIKey is YUCULSAUUBXUQL-MWISEZIJSA-N. The full InChI is InChI=1S/C12H16O5/c1-12(2)14-10-8-6-4-3-5(16-17-6)7(8)9(13)11(10)15-12/h3-11,13H,1-2H3/t5-,6+,7+,8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol?
(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol has a molecular weight of 240.25 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol is sourced from PubChem (CID 101380507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).