(3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one

C17H25NO4 — CID 10757129

IUPAC(3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one
SMILESCOC1=C(OC)[C@@]2(O)C3=CCCC[C@@H]3C[C@@]2(CN(C)C)C1=O
InChIInChI=1S/C17H25NO4/c1-18(2)10-16-9-11-7-5-6-8-12(11)17(16,20)15(22-4)13(21-3)14(16)19/h8,11,20H,5-7,9-10H2,1-4H3/t11-,16-,17+/m1/s1
InChIKeyUCKCUIDLIHRJKO-LQAWEQHXSA-N
MW307.39 g/mol
LogP1.48
Rot. Bonds4

About (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one

(3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one (PubChem CID 10757129) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one.

Molecular Properties

Compound Name(3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one
PubChem CID10757129
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one
SMILESCOC1=C(OC)[C@@]2(O)C3=CCCC[C@@H]3C[C@@]2(CN(C)C)C1=O
InChIInChI=1S/C17H25NO4/c1-18(2)10-16-9-11-7-5-6-8-12(11)17(16,20)15(22-4)13(21-3)14(16)19/h8,11,20H,5-7,9-10H2,1-4H3/t11-,16-,17+/m1/s1
InChIKeyUCKCUIDLIHRJKO-LQAWEQHXSA-N
XLogP1.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
The IUPAC name of (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one (CID 10757129) is (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one.
What is the SMILES notation for (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
The canonical SMILES for (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one is COC1=C(OC)[C@@]2(O)C3=CCCC[C@@H]3C[C@@]2(CN(C)C)C1=O.
What is the InChIKey of (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
The InChIKey is UCKCUIDLIHRJKO-LQAWEQHXSA-N. The full InChI is InChI=1S/C17H25NO4/c1-18(2)10-16-9-11-7-5-6-8-12(11)17(16,20)15(22-4)13(21-3)14(16)19/h8,11,20H,5-7,9-10H2,1-4H3/t11-,16-,17+/m1/s1.
What are the key properties of (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one?
(3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one has a molecular weight of 307.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,8bR)-3a-[(dimethylamino)methyl]-8b-hydroxy-1,2-dimethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[a]inden-3-one is sourced from PubChem (CID 10757129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).