(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

C14H20O4 — CID 24858136

IUPAC(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCC1=C2[C@@H](O)CCC3(OCCO3)[C@]2(C)CCC1=O
InChIInChI=1S/C14H20O4/c1-9-10(15)3-5-13(2)12(9)11(16)4-6-14(13)17-7-8-18-14/h11,16H,3-8H2,1-2H3/t11-,13+/m0/s1
InChIKeyFUWHULFCKLGXQJ-WCQYABFASA-N
MW252.31 g/mol
LogP1.57
Rot. Bonds

About (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one

(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 24858136) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID24858136
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESCC1=C2[C@@H](O)CCC3(OCCO3)[C@]2(C)CCC1=O
InChIInChI=1S/C14H20O4/c1-9-10(15)3-5-13(2)12(9)11(16)4-6-14(13)17-7-8-18-14/h11,16H,3-8H2,1-2H3/t11-,13+/m0/s1
InChIKeyFUWHULFCKLGXQJ-WCQYABFASA-N
XLogP1.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 24858136) is (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is CC1=C2[C@@H](O)CCC3(OCCO3)[C@]2(C)CCC1=O.
What is the InChIKey of (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is FUWHULFCKLGXQJ-WCQYABFASA-N. The full InChI is InChI=1S/C14H20O4/c1-9-10(15)3-5-13(2)12(9)11(16)4-6-14(13)17-7-8-18-14/h11,16H,3-8H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 252.31 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'S)-8'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 24858136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).