(1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one

C15H24O4 — CID 10923546

IUPAC(1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESC[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1CCCC21OCCO1
InChIInChI=1S/C15H24O4/c1-13(10-16)11-4-3-6-15(18-8-9-19-15)14(11,2)7-5-12(13)17/h11,16H,3-10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyLNUHNTQCZOBNGT-UBHSHLNASA-N
MW268.35 g/mol
LogP1.90
Rot. Bonds1

About (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one

(1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (PubChem CID 10923546) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
PubChem CID10923546
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESC[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1CCCC21OCCO1
InChIInChI=1S/C15H24O4/c1-13(10-16)11-4-3-6-15(18-8-9-19-15)14(11,2)7-5-12(13)17/h11,16H,3-10H2,1-2H3/t11-,13-,14-/m0/s1
InChIKeyLNUHNTQCZOBNGT-UBHSHLNASA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The IUPAC name of (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (CID 10923546) is (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.
What is the SMILES notation for (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The canonical SMILES for (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is C[C@]12CCC(=O)[C@@](C)(CO)[C@@H]1CCCC21OCCO1.
What is the InChIKey of (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The InChIKey is LNUHNTQCZOBNGT-UBHSHLNASA-N. The full InChI is InChI=1S/C15H24O4/c1-13(10-16)11-4-3-6-15(18-8-9-19-15)14(11,2)7-5-12(13)17/h11,16H,3-10H2,1-2H3/t11-,13-,14-/m0/s1.
What are the key properties of (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
(1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one has a molecular weight of 268.35 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aS,8'aR)-1'-(hydroxymethyl)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is sourced from PubChem (CID 10923546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).