5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one

C17H26O3 — CID 18436231

IUPAC5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one
SMILESCC1(C23CCCC4CCCC(CC2)C43)CC(O)C(=O)O1
InChIInChI=1S/C17H26O3/c1-16(10-13(18)15(19)20-16)17-8-3-6-11-4-2-5-12(7-9-17)14(11)17/h11-14,18H,2-10H2,1H3
InChIKeyRCQYLWKOEFOHJE-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.05
Rot. Bonds1

About 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one

5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one (PubChem CID 18436231) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one
PubChem CID18436231
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one
SMILESCC1(C23CCCC4CCCC(CC2)C43)CC(O)C(=O)O1
InChIInChI=1S/C17H26O3/c1-16(10-13(18)15(19)20-16)17-8-3-6-11-4-2-5-12(7-9-17)14(11)17/h11-14,18H,2-10H2,1H3
InChIKeyRCQYLWKOEFOHJE-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
The IUPAC name of 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one (CID 18436231) is 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one.
What is the SMILES notation for 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
The canonical SMILES for 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one is CC1(C23CCCC4CCCC(CC2)C43)CC(O)C(=O)O1.
What is the InChIKey of 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
The InChIKey is RCQYLWKOEFOHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(10-13(18)15(19)20-16)17-8-3-6-11-4-2-5-12(7-9-17)14(11)17/h11-14,18H,2-10H2,1H3.
What are the key properties of 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one?
5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4,5,5a,6,7,8,8a,8b-decahydro-1H-acenaphthylen-3a-yl)-3-hydroxy-5-methyloxolan-2-one is sourced from PubChem (CID 18436231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).