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

C13H18O4 — CID 15624595

IUPAC(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@]12CCC(=O)C=C1[C@H](O)CCC21OCCO1
InChIInChI=1S/C13H18O4/c1-12-4-2-9(14)8-10(12)11(15)3-5-13(12)16-6-7-17-13/h8,11,15H,2-7H2,1H3/t11-,12-/m1/s1
InChIKeyYCDAPILVLPDEHG-VXGBXAGGSA-N
MW238.28 g/mol
LogP1.18
Rot. Bonds

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

(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (PubChem CID 15624595) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
PubChem CID15624595
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
SMILESC[C@@]12CCC(=O)C=C1[C@H](O)CCC21OCCO1
InChIInChI=1S/C13H18O4/c1-12-4-2-9(14)8-10(12)11(15)3-5-13(12)16-6-7-17-13/h8,11,15H,2-7H2,1H3/t11-,12-/m1/s1
InChIKeyYCDAPILVLPDEHG-VXGBXAGGSA-N
XLogP1.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
(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
methyl (1R,4aS)-1-hydroxy-4,4-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 51356790
methyl (1'R,2'S,4'aS)-2'-hydroxy-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydro-2H-naphthalene]-1'-carboxylate
CID 102009736
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
3-cyclobutyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320201
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
(8'aS)-8'a-methyl-3'-oxospiro[1,3-dioxolane-2,8'-2,5,6,7-tetrahydro-1H-naphthalene]-2'-carbaldehyde
CID 90691904
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(9'aS)-6',9'a-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,6,8,9-hexahydrobenzo[7]annulene]-7'-one
CID 135020574
(4aS,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 6428338
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250

Frequently Asked Questions

What is the IUPAC name of (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The IUPAC name of (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one (CID 15624595) is (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one.
What is the SMILES notation for (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The canonical SMILES for (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is C[C@@]12CCC(=O)C=C1[C@H](O)CCC21OCCO1.
What is the InChIKey of (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
The InChIKey is YCDAPILVLPDEHG-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H18O4/c1-12-4-2-9(14)8-10(12)11(15)3-5-13(12)16-6-7-17-13/h8,11,15H,2-7H2,1H3/t11-,12-/m1/s1.
What are the key properties of (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one?
(4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one has a molecular weight of 238.28 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,8'R)-8'-hydroxy-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one is sourced from PubChem (CID 15624595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).