(3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one

C17H22O4 — CID 59052987

IUPAC(3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one
SMILESCC(=O)[C@]12C(=O)C=C(C)C[C@H]1C[C@H]1[C@@H]2CCC12OCCO2
InChIInChI=1S/C17H22O4/c1-10-7-12-9-14-13(3-4-16(14)20-5-6-21-16)17(12,11(2)18)15(19)8-10/h8,12-14H,3-7,9H2,1-2H3/t12-,13-,14-,17-/m0/s1
InChIKeyCWAQJNYAGZYMJK-WSMBLCCSSA-N
MW290.36 g/mol
LogP2.27
Rot. Bonds1

About (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one

(3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one (PubChem CID 59052987) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one.

Molecular Properties

Compound Name(3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one
PubChem CID59052987
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one
SMILESCC(=O)[C@]12C(=O)C=C(C)C[C@H]1C[C@H]1[C@@H]2CCC12OCCO2
InChIInChI=1S/C17H22O4/c1-10-7-12-9-14-13(3-4-16(14)20-5-6-21-16)17(12,11(2)18)15(19)8-10/h8,12-14H,3-7,9H2,1-2H3/t12-,13-,14-,17-/m0/s1
InChIKeyCWAQJNYAGZYMJK-WSMBLCCSSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
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 (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one?
The IUPAC name of (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one (CID 59052987) is (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one.
What is the SMILES notation for (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one?
The canonical SMILES for (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one is CC(=O)[C@]12C(=O)C=C(C)C[C@H]1C[C@H]1[C@@H]2CCC12OCCO2.
What is the InChIKey of (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one?
The InChIKey is CWAQJNYAGZYMJK-WSMBLCCSSA-N. The full InChI is InChI=1S/C17H22O4/c1-10-7-12-9-14-13(3-4-16(14)20-5-6-21-16)17(12,11(2)18)15(19)8-10/h8,12-14H,3-7,9H2,1-2H3/t12-,13-,14-,17-/m0/s1.
What are the key properties of (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one?
(3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one has a molecular weight of 290.36 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'aR,8'aS,8'bS)-8'a-acetyl-6'-methylspiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'-one is sourced from PubChem (CID 59052987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).