methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate

C19H24O6 — CID 59052988

IUPACmethyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)[C@]12C(=O)C=C(C)C[C@H]1C[C@H]1[C@@H]2CCC12OCCO2
InChIInChI=1S/C19H24O6/c1-11-7-12-9-14-13(3-4-18(14)24-5-6-25-18)19(12,15(20)8-11)16(21)10-17(22)23-2/h8,12-14H,3-7,9-10H2,1-2H3/t12-,13-,14-,19+/m0/s1
InChIKeyZMGNTUHEZRCCTE-WFTHSTBKSA-N
MW348.40 g/mol
LogP1.81
Rot. Bonds3

About methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate

methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate (PubChem CID 59052988) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate
PubChem CID59052988
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Namemethyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)[C@]12C(=O)C=C(C)C[C@H]1C[C@H]1[C@@H]2CCC12OCCO2
InChIInChI=1S/C19H24O6/c1-11-7-12-9-14-13(3-4-18(14)24-5-6-25-18)19(12,15(20)8-11)16(21)10-17(22)23-2/h8,12-14H,3-7,9-10H2,1-2H3/t12-,13-,14-,19+/m0/s1
InChIKeyZMGNTUHEZRCCTE-WFTHSTBKSA-N
XLogP1.81
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate (CID 59052988) is methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate is COC(=O)CC(=O)[C@]12C(=O)C=C(C)C[C@H]1C[C@H]1[C@@H]2CCC12OCCO2.
What is the InChIKey of methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate?
The InChIKey is ZMGNTUHEZRCCTE-WFTHSTBKSA-N. The full InChI is InChI=1S/C19H24O6/c1-11-7-12-9-14-13(3-4-18(14)24-5-6-25-18)19(12,15(20)8-11)16(21)10-17(22)23-2/h8,12-14H,3-7,9-10H2,1-2H3/t12-,13-,14-,19+/m0/s1.
What are the key properties of methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate?
methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate has a molecular weight of 348.40 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3'aS,4'aR,8'aS,8'bS)-6'-methyl-8'-oxospiro[1,3-dioxolane-2,3'-2,3a,4,4a,5,8b-hexahydro-1H-cyclopenta[a]indene]-8'a-yl]-3-oxopropanoate is sourced from PubChem (CID 59052988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).