[(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate

C21H34O7 — CID 11795162

IUPAC[(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate
SMILESCCCCOC[C@@]1(C)[C@@]2(O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]23CC(=O)O[C@H](C3)[C@]1(C)O
InChIInChI=1S/C21H34O7/c1-6-7-8-26-12-18(4)19(5,24)16-10-20(11-17(23)28-16)13(2)9-15(21(18,20)25)27-14(3)22/h13,15-16,24-25H,6-12H2,1-5H3/t13-,15+,16-,18-,19+,20-,21+/m1/s1
InChIKeyAWVVTJODSDEMIG-JTPVGZPSSA-N
MW398.50 g/mol
LogP1.97
Rot. Bonds6

About [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate

[(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate (PubChem CID 11795162) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate
PubChem CID11795162
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name[(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate
SMILESCCCCOC[C@@]1(C)[C@@]2(O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]23CC(=O)O[C@H](C3)[C@]1(C)O
InChIInChI=1S/C21H34O7/c1-6-7-8-26-12-18(4)19(5,24)16-10-20(11-17(23)28-16)13(2)9-15(21(18,20)25)27-14(3)22/h13,15-16,24-25H,6-12H2,1-5H3/t13-,15+,16-,18-,19+,20-,21+/m1/s1
InChIKeyAWVVTJODSDEMIG-JTPVGZPSSA-N
XLogP1.97
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate with MolForge

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Related Compounds

[(1R,2R,4S,5R,6R,7R,8R)-4,5,7-trihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-6-yl]methyl benzoate
CID 102166404
CID 163190142
CID 163190142
(3a,5a-dimethyl-2-oxo-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-6-yl) acetate
CID 519054
butyl 2-[(1S,2S,5S,7S,9R,12R,13S)-2-acetyloxy-12-hydroxy-1,5,12-trimethyl-6,16-dioxatricyclo[11.2.1.05,7]hexadecan-9-yl]prop-2-enoate
CID 155540284
[(5R)-4-butoxy-5-(butoxymethyl)-5-ethyloxolan-3-yl] acetate
CID 70985270
[2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 20621474
[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate
CID 102261553
[9-(hydroxymethyl)-5,9,13-trimethyl-22-oxo-21,24-dioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 163107474
[(1R,4S,4aR,8aS)-4a-hydroxy-4,8a-dimethyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalen-1-yl] acetate
CID 11957939
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
9-hydroxy-7,11-dioxo-2,5-dipentyl-1,6-dioxacycloundecane-9-carboxylic acid
CID 175101146
(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
CID 45270289

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate?
The IUPAC name of [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate (CID 11795162) is [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate?
The canonical SMILES for [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate is CCCCOC[C@@]1(C)[C@@]2(O)[C@@H](OC(C)=O)C[C@@H](C)[C@@]23CC(=O)O[C@H](C3)[C@]1(C)O.
What is the InChIKey of [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate?
The InChIKey is AWVVTJODSDEMIG-JTPVGZPSSA-N. The full InChI is InChI=1S/C21H34O7/c1-6-7-8-26-12-18(4)19(5,24)16-10-20(11-17(23)28-16)13(2)9-15(21(18,20)25)27-14(3)22/h13,15-16,24-25H,6-12H2,1-5H3/t13-,15+,16-,18-,19+,20-,21+/m1/s1.
What are the key properties of [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate?
[(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate has a molecular weight of 398.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6R,7R,8R)-6-(butoxymethyl)-5,7-dihydroxy-2,6,7-trimethyl-10-oxo-9-oxatricyclo[6.3.1.01,5]dodecan-4-yl] acetate is sourced from PubChem (CID 11795162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).