(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol

C13H20O3 — CID 59582421

IUPAC(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol
SMILESC[C@]12CCC(O)C=C1CCCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h9,11,14H,2-8H2,1H3/t11?,12-/m0/s1
InChIKeyJYGQUZFAWQNECH-KIYNQFGBSA-N
MW224.30 g/mol
LogP2.00
Rot. Bonds

About (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol

(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol (PubChem CID 59582421) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol.

Molecular Properties

Compound Name(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol
PubChem CID59582421
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol
SMILESC[C@]12CCC(O)C=C1CCCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h9,11,14H,2-8H2,1H3/t11?,12-/m0/s1
InChIKeyJYGQUZFAWQNECH-KIYNQFGBSA-N
XLogP2.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol?
The IUPAC name of (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol (CID 59582421) is (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol.
What is the SMILES notation for (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol?
The canonical SMILES for (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol is C[C@]12CCC(O)C=C1CCCC21OCCO1.
What is the InChIKey of (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol?
The InChIKey is JYGQUZFAWQNECH-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H20O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h9,11,14H,2-8H2,1H3/t11?,12-/m0/s1.
What are the key properties of (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol?
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol has a molecular weight of 224.30 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-2,3,4,6,7,8-hexahydronaphthalene]-2'-ol is sourced from PubChem (CID 59582421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).