3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one

C20H30O3 — CID 20608188

IUPAC3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one
SMILESCC1C(C)C2CC1C1C3CC(CC(O)C4CCOC4=O)C(C3)C21
InChIInChI=1S/C20H30O3/c1-9-10(2)15-8-14(9)18-12-5-11(16(6-12)19(15)18)7-17(21)13-3-4-23-20(13)22/h9-19,21H,3-8H2,1-2H3
InChIKeyBJLRITZAJWVLTI-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.11
Rot. Bonds3

About 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one

3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one (PubChem CID 20608188) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one
PubChem CID20608188
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one
SMILESCC1C(C)C2CC1C1C3CC(CC(O)C4CCOC4=O)C(C3)C21
InChIInChI=1S/C20H30O3/c1-9-10(2)15-8-14(9)18-12-5-11(16(6-12)19(15)18)7-17(21)13-3-4-23-20(13)22/h9-19,21H,3-8H2,1-2H3
InChIKeyBJLRITZAJWVLTI-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one?
The IUPAC name of 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one (CID 20608188) is 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one.
What is the SMILES notation for 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one?
The canonical SMILES for 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one is CC1C(C)C2CC1C1C3CC(CC(O)C4CCOC4=O)C(C3)C21.
What is the InChIKey of 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one?
The InChIKey is BJLRITZAJWVLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-9-10(2)15-8-14(9)18-12-5-11(16(6-12)19(15)18)7-17(21)13-3-4-23-20(13)22/h9-19,21H,3-8H2,1-2H3.
What are the key properties of 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one?
3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1-hydroxyethyl]oxolan-2-one is sourced from PubChem (CID 20608188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).