(4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione

C17H20O5 — CID 10924727

IUPAC(4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione
SMILESCO[C@H]1C=CC[C@@H]2[C@H]1C(=O)[C@H]1C=CC(=O)C[C@H]1C21OCCO1
InChIInChI=1S/C17H20O5/c1-20-14-4-2-3-12-15(14)16(19)11-6-5-10(18)9-13(11)17(12)21-7-8-22-17/h2,4-6,11-15H,3,7-9H2,1H3/t11-,12+,13+,14-,15+/m0/s1
InChIKeyKKQTYNHKWWZTNR-VYDRJRHOSA-N
MW304.34 g/mol
LogP1.28
Rot. Bonds1

About (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione

(4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione (PubChem CID 10924727) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione.

Molecular Properties

Compound Name(4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione
PubChem CID10924727
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione
SMILESCO[C@H]1C=CC[C@@H]2[C@H]1C(=O)[C@H]1C=CC(=O)C[C@H]1C21OCCO1
InChIInChI=1S/C17H20O5/c1-20-14-4-2-3-12-15(14)16(19)11-6-5-10(18)9-13(11)17(12)21-7-8-22-17/h2,4-6,11-15H,3,7-9H2,1H3/t11-,12+,13+,14-,15+/m0/s1
InChIKeyKKQTYNHKWWZTNR-VYDRJRHOSA-N
XLogP1.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione with MolForge

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Related Compounds

(8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,6,7,8,8a-hexahydronaphthalene]-1'-one
CID 134865675
(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione
CID 11088427
(2R,6aS,10aS,10bS)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione
CID 101229760
methyl (4S,4aS,8aS)-4-methyl-2,5-dioxospiro[1,3,4,8a-tetrahydronaphthalene-8,2'-1,3-dioxolane]-4a-carboxylate
CID 101550619
propan-2-yl (4S,4aS,8aS)-4-methyl-2,5-dioxospiro[1,3,4,8a-tetrahydronaphthalene-8,2'-1,3-dioxolane]-4a-carboxylate
CID 101550620

Frequently Asked Questions

What is the IUPAC name of (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione?
The IUPAC name of (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione (CID 10924727) is (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione.
What is the SMILES notation for (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione?
The canonical SMILES for (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione is CO[C@H]1C=CC[C@@H]2[C@H]1C(=O)[C@H]1C=CC(=O)C[C@H]1C21OCCO1.
What is the InChIKey of (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione?
The InChIKey is KKQTYNHKWWZTNR-VYDRJRHOSA-N. The full InChI is InChI=1S/C17H20O5/c1-20-14-4-2-3-12-15(14)16(19)11-6-5-10(18)9-13(11)17(12)21-7-8-22-17/h2,4-6,11-15H,3,7-9H2,1H3/t11-,12+,13+,14-,15+/m0/s1.
What are the key properties of (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione?
(4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione has a molecular weight of 304.34 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5'S,8'aR,9'aR,10'aR)-5'-methoxyspiro[1,3-dioxolane-2,9'-4a,5,8,8a,9a,10a-hexahydro-1H-anthracene]-2',10'-dione is sourced from PubChem (CID 10924727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).