4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid

C17H26O5 — CID 123499726

IUPAC4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid
SMILESCC12CCC3(OCCO3)C(C)(C)C1(C)CCC(C(=O)O)C2=O
InChIInChI=1S/C17H26O5/c1-14(2)16(4)6-5-11(13(19)20)12(18)15(16,3)7-8-17(14)21-9-10-22-17/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyQSFCTYJWHFTTRL-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.63
Rot. Bonds1

About 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid

4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid (PubChem CID 123499726) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid.

Molecular Properties

Compound Name4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid
PubChem CID123499726
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid
SMILESCC12CCC3(OCCO3)C(C)(C)C1(C)CCC(C(=O)O)C2=O
InChIInChI=1S/C17H26O5/c1-14(2)16(4)6-5-11(13(19)20)12(18)15(16,3)7-8-17(14)21-9-10-22-17/h11H,5-10H2,1-4H3,(H,19,20)
InChIKeyQSFCTYJWHFTTRL-UHFFFAOYSA-N
XLogP2.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid?
The IUPAC name of 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid (CID 123499726) is 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid.
What is the SMILES notation for 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid?
The canonical SMILES for 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid is CC12CCC3(OCCO3)C(C)(C)C1(C)CCC(C(=O)O)C2=O.
What is the InChIKey of 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid?
The InChIKey is QSFCTYJWHFTTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-14(2)16(4)6-5-11(13(19)20)12(18)15(16,3)7-8-17(14)21-9-10-22-17/h11H,5-10H2,1-4H3,(H,19,20).
What are the key properties of 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid?
4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'a,5',5',8'a-tetramethyl-1'-oxospiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-2'-carboxylic acid is sourced from PubChem (CID 123499726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).