[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate

C17H26O5 — CID 163051036

IUPAC[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate
SMILESCC(=O)OC1CC2(C)C=CC(O)C2(CO)C2CC(C)(C)C12O
InChIInChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)6-5-12(20)16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3
InChIKeyAWEWWAXAENGDTH-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.01
Rot. Bonds2

About [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate

[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate (PubChem CID 163051036) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate.

Molecular Properties

Compound Name[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate
PubChem CID163051036
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate
SMILESCC(=O)OC1CC2(C)C=CC(O)C2(CO)C2CC(C)(C)C12O
InChIInChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)6-5-12(20)16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3
InChIKeyAWEWWAXAENGDTH-UHFFFAOYSA-N
XLogP1.01
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-hydroxy-5,5-dimethylcyclopent-2-en-1-yl] acetate
CID 11095055
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
[7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-2-yl] acetate
CID 14395502
[(3R,4aS,6aR,6aS,8aR,11S,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 162977990
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623230
[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-4,6,7,9,14,16-hexahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 23251836
[(1S,2S,4R,9R,13R)-13-hydroxy-4,11,11-trimethyl-6-oxo-12-oxatetracyclo[6.3.2.01,9.04,8]tridecan-2-yl] acetate
CID 172883498
[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 11031609
[(1R,4S)-4-hydroxy-4-methylcyclohex-2-en-1-yl] acetate
CID 10559066
[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
CID 102445283
(1,2,2-trimethylpiperidin-4-yl) acetate
CID 163597402

Frequently Asked Questions

What is the IUPAC name of [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate?
The IUPAC name of [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate (CID 163051036) is [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate.
What is the SMILES notation for [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate?
The canonical SMILES for [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate is CC(=O)OC1CC2(C)C=CC(O)C2(CO)C2CC(C)(C)C12O.
What is the InChIKey of [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate?
The InChIKey is AWEWWAXAENGDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)6-5-12(20)16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3.
What are the key properties of [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate?
[2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate has a molecular weight of 310.39 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2a,7-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,7,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl] acetate is sourced from PubChem (CID 163051036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).