(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione

C19H22O4 — CID 134486102

IUPAC(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione
SMILESC[C@H]1[C@@H]2CCC(=O)C(=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C19H22O4/c1-13-15-7-8-16(20)17(21)18(15,14-5-3-2-4-6-14)9-10-19(13)22-11-12-23-19/h2-6,13,15H,7-12H2,1H3/t13-,15-,18+/m0/s1
InChIKeyIJLYKLLQRBSCSP-DHSIGJKJSA-N
MW314.38 g/mol
LogP2.65
Rot. Bonds1

About (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione

(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione (PubChem CID 134486102) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione.

Molecular Properties

Compound Name(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione
PubChem CID134486102
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione
SMILESC[C@H]1[C@@H]2CCC(=O)C(=O)[C@@]2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C19H22O4/c1-13-15-7-8-16(20)17(21)18(15,14-5-3-2-4-6-14)9-10-19(13)22-11-12-23-19/h2-6,13,15H,7-12H2,1H3/t13-,15-,18+/m0/s1
InChIKeyIJLYKLLQRBSCSP-DHSIGJKJSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione?
The IUPAC name of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione (CID 134486102) is (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione.
What is the SMILES notation for (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione?
The canonical SMILES for (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione is C[C@H]1[C@@H]2CCC(=O)C(=O)[C@@]2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione?
The InChIKey is IJLYKLLQRBSCSP-DHSIGJKJSA-N. The full InChI is InChI=1S/C19H22O4/c1-13-15-7-8-16(20)17(21)18(15,14-5-3-2-4-6-14)9-10-19(13)22-11-12-23-19/h2-6,13,15H,7-12H2,1H3/t13-,15-,18+/m0/s1.
What are the key properties of (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione?
(4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione has a molecular weight of 314.38 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5'S,8'aS)-5'-methyl-8'a-phenylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1',2'-dione is sourced from PubChem (CID 134486102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).