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

C19H28O3 — CID 20608185

IUPAC3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
SMILESCC1C(C)C2CC1C1C3CC(C(O)C4CCOC4=O)C(C3)C21
InChIInChI=1S/C19H28O3/c1-8-9(2)13-7-12(8)16-10-5-14(17(13)16)15(6-10)18(20)11-3-4-22-19(11)21/h8-18,20H,3-7H2,1-2H3
InChIKeyKONDRKHHZCVQPV-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.72
Rot. Bonds2

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

3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one (PubChem CID 20608185) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
PubChem CID20608185
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
SMILESCC1C(C)C2CC1C1C3CC(C(O)C4CCOC4=O)C(C3)C21
InChIInChI=1S/C19H28O3/c1-8-9(2)13-7-12(8)16-10-5-14(17(13)16)15(6-10)18(20)11-3-4-22-19(11)21/h8-18,20H,3-7H2,1-2H3
InChIKeyKONDRKHHZCVQPV-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.72
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-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
The IUPAC name of 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one (CID 20608185) is 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one.
What is the SMILES notation for 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
The canonical SMILES for 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one is CC1C(C)C2CC1C1C3CC(C(O)C4CCOC4=O)C(C3)C21.
What is the InChIKey of 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
The InChIKey is KONDRKHHZCVQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-8-9(2)13-7-12(8)16-10-5-14(17(13)16)15(6-10)18(20)11-3-4-22-19(11)21/h8-18,20H,3-7H2,1-2H3.
What are the key properties of 3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one has a molecular weight of 304.43 g/mol, XLogP of 2.72, 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]oxolan-2-one is sourced from PubChem (CID 20608185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).