(1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C20H30O6 — CID 100942568

IUPAC(1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCOC[C@@H]1[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H30O6/c1-19(2)23-15-14(13-11-7-6-10(8-11)12(13)9-21-5)22-18-17(16(15)24-19)25-20(3,4)26-18/h6-7,10-18H,8-9H2,1-5H3/t10-,11+,12-,13+,14+,15-,16-,17+,18+/m0/s1
InChIKeyHWMIOEAGGSYLQC-HSBSSMNMSA-N
MW366.45 g/mol
LogP2.47
Rot. Bonds3

About (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100942568) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100942568
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCOC[C@@H]1[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C20H30O6/c1-19(2)23-15-14(13-11-7-6-10(8-11)12(13)9-21-5)22-18-17(16(15)24-19)25-20(3,4)26-18/h6-7,10-18H,8-9H2,1-5H3/t10-,11+,12-,13+,14+,15-,16-,17+,18+/m0/s1
InChIKeyHWMIOEAGGSYLQC-HSBSSMNMSA-N
XLogP2.47
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

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CID 208307
(4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 66656892
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CID 70492399
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CID 174353697
[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate
CID 10657446
tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane
CID 10720099
[(1R,2R,3S,6R,7S,8S,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate
CID 10823695
carbon monoxide;[(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium
CID 11060816
[(1S,4S,5'S)-5'-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]spiro[bicyclo[2.2.1]hept-2-ene-5,3'-oxolane]-2'-ylidene]chromium
CID 11060817
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11132667
[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11315003

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100942568) is (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is COC[C@@H]1[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is HWMIOEAGGSYLQC-HSBSSMNMSA-N. The full InChI is InChI=1S/C20H30O6/c1-19(2)23-15-14(13-11-7-6-10(8-11)12(13)9-21-5)22-18-17(16(15)24-19)25-20(3,4)26-18/h6-7,10-18H,8-9H2,1-5H3/t10-,11+,12-,13+,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 366.45 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-8-[(1S,2R,3S,4R)-3-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100942568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).