(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one

C14H18O4 — CID 58980128

IUPAC(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
SMILESC[C@]12C/C(=C/O)C(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C14H18O4/c1-13-8-10(9-15)12(16)7-11(13)3-2-4-14(13)17-5-6-18-14/h7,9,15H,2-6,8H2,1H3/b10-9-/t13-/m0/s1
InChIKeyZYWIVAWEAWFVFV-XPSMFNQNSA-N
MW250.29 g/mol
LogP2.26
Rot. Bonds

About (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one

(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one (PubChem CID 58980128) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
PubChem CID58980128
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
SMILESC[C@]12C/C(=C/O)C(=O)C=C1CCCC21OCCO1
InChIInChI=1S/C14H18O4/c1-13-8-10(9-15)12(16)7-11(13)3-2-4-14(13)17-5-6-18-14/h7,9,15H,2-6,8H2,1H3/b10-9-/t13-/m0/s1
InChIKeyZYWIVAWEAWFVFV-XPSMFNQNSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
The IUPAC name of (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one (CID 58980128) is (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one.
What is the SMILES notation for (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
The canonical SMILES for (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one is C[C@]12C/C(=C/O)C(=O)C=C1CCCC21OCCO1.
What is the InChIKey of (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
The InChIKey is ZYWIVAWEAWFVFV-XPSMFNQNSA-N. The full InChI is InChI=1S/C14H18O4/c1-13-8-10(9-15)12(16)7-11(13)3-2-4-14(13)17-5-6-18-14/h7,9,15H,2-6,8H2,1H3/b10-9-/t13-/m0/s1.
What are the key properties of (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
(3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one has a molecular weight of 250.29 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'Z,4'aS)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one is sourced from PubChem (CID 58980128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).