3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione

C19H26O4 — CID 20757974

IUPAC3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C2C2CC1C(C)(O)C2
InChIInChI=1S/C19H26O4/c1-7-10-5-11(13(7)14-8(2)17(20)23-18(14)21)16-12-4-9(15(10)16)6-19(12,3)22/h7-16,22H,4-6H2,1-3H3
InChIKeyKJNWWKPGBURWIM-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.25
Rot. Bonds1

About 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione

3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione (PubChem CID 20757974) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione
PubChem CID20757974
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione
SMILESCC1C(=O)OC(=O)C1C1C(C)C2CC1C1C2C2CC1C(C)(O)C2
InChIInChI=1S/C19H26O4/c1-7-10-5-11(13(7)14-8(2)17(20)23-18(14)21)16-12-4-9(15(10)16)6-19(12,3)22/h7-16,22H,4-6H2,1-3H3
InChIKeyKJNWWKPGBURWIM-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione (CID 20757974) is 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione is CC1C(=O)OC(=O)C1C1C(C)C2CC1C1C2C2CC1C(C)(O)C2.
What is the InChIKey of 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
The InChIKey is KJNWWKPGBURWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-7-10-5-11(13(7)14-8(2)17(20)23-18(14)21)16-12-4-9(15(10)16)6-19(12,3)22/h7-16,22H,4-6H2,1-3H3.
What are the key properties of 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione has a molecular weight of 318.41 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-hydroxy-5,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20757974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).