3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one

C20H30O3 — CID 20608183

IUPAC3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one
SMILESCC1C(C)C2CC1C1C3CC(C(O)C4CCCOC4=O)C(C3)C21
InChIInChI=1S/C20H30O3/c1-9-10(2)14-8-13(9)17-11-6-15(18(14)17)16(7-11)19(21)12-4-3-5-23-20(12)22/h9-19,21H,3-8H2,1-2H3
InChIKeyTXBRDXYVTHALTM-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.11
Rot. Bonds2

About 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one

3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one (PubChem CID 20608183) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one.

Molecular Properties

Compound Name3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one
PubChem CID20608183
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one
SMILESCC1C(C)C2CC1C1C3CC(C(O)C4CCCOC4=O)C(C3)C21
InChIInChI=1S/C20H30O3/c1-9-10(2)14-8-13(9)17-11-6-15(18(14)17)16(7-11)19(21)12-4-3-5-23-20(12)22/h9-19,21H,3-8H2,1-2H3
InChIKeyTXBRDXYVTHALTM-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one with MolForge

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Related Compounds

[3,3,5,5-Tetrafluoro-2-hydroxy-2-(trifluoromethyl)oxan-4-yl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57676357
[3,3-Difluoro-2-hydroxy-2-(trifluoromethyl)oxan-4-yl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 57676731
(1-Ethylcyclopentyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336236
(1-Ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336237
Tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate
CID 20587123
3-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-hydroxymethyl]oxan-2-one
CID 20608176
[(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxan-3-yl)methyl] acetate
CID 20608184
3-[(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
CID 20608185
3-[2-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one
CID 20608188
3-[2-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxetan-2-one
CID 20608190
3-[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxan-2-one
CID 20608193
[(3,5-Diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxan-3-yl)methyl] acetate
CID 20608194

Frequently Asked Questions

What is the IUPAC name of 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one?
The IUPAC name of 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one (CID 20608183) is 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one.
What is the SMILES notation for 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one?
The canonical SMILES for 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one is CC1C(C)C2CC1C1C3CC(C(O)C4CCCOC4=O)C(C3)C21.
What is the InChIKey of 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one?
The InChIKey is TXBRDXYVTHALTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-9-10(2)14-8-13(9)17-11-6-15(18(14)17)16(7-11)19(21)12-4-3-5-23-20(12)22/h9-19,21H,3-8H2,1-2H3.
What are the key properties of 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one?
3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxan-2-one is sourced from PubChem (CID 20608183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).