[5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate

C20H32O5 — CID 71004670

IUPAC[5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(O)C2CC1C1C3CC(C(CO)C3CO)C21
InChIInChI=1S/C20H32O5/c1-4-20(2,3)19(24)25-18-12-6-11(17(18)23)15-9-5-10(16(12)15)14(8-22)13(9)7-21/h9-18,21-23H,4-8H2,1-3H3
InChIKeyYNTLFUUZTPFRTG-UHFFFAOYSA-N
MW352.47 g/mol
LogP1.44
Rot. Bonds5

About [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate

[5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate (PubChem CID 71004670) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate
PubChem CID71004670
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(O)C2CC1C1C3CC(C(CO)C3CO)C21
InChIInChI=1S/C20H32O5/c1-4-20(2,3)19(24)25-18-12-6-11(17(18)23)15-9-5-10(16(12)15)14(8-22)13(9)7-21/h9-18,21-23H,4-8H2,1-3H3
InChIKeyYNTLFUUZTPFRTG-UHFFFAOYSA-N
XLogP1.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373
methyl 2-(2,2-dimethylbutanoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89349378
[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate
CID 58455658
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
(1,1-dioxothiolan-2-yl) 2,2-dimethylbutanoate
CID 153448807
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
methane;methyl 2,2-dimethylbutanoate
CID 161256043
[(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 22844941
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2-ethyl-2,3-dimethylbutanoate
CID 123443798

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?
The IUPAC name of [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate (CID 71004670) is [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(O)C2CC1C1C3CC(C(CO)C3CO)C21.
What is the InChIKey of [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?
The InChIKey is YNTLFUUZTPFRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-4-20(2,3)19(24)25-18-12-6-11(17(18)23)15-9-5-10(16(12)15)14(8-22)13(9)7-21/h9-18,21-23H,4-8H2,1-3H3.
What are the key properties of [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate?
[5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate has a molecular weight of 352.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-9,10-bis(hydroxymethyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 71004670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).