(1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene

C12H20O4 — CID 101375364

IUPAC(1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene
SMILESCO[C@H]1C[C@H](OC)C2=C1[C@@H](OC)C[C@@H]2OC
InChIInChI=1S/C12H20O4/c1-13-7-5-8(14-2)12-10(16-4)6-9(15-3)11(7)12/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1
InChIKeyOONOULLSPUKNPZ-XKNYDFJKSA-N
MW228.29 g/mol
LogP1.15
Rot. Bonds4

About (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene

(1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene (PubChem CID 101375364) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene.

Molecular Properties

Compound Name(1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene
PubChem CID101375364
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene
SMILESCO[C@H]1C[C@H](OC)C2=C1[C@@H](OC)C[C@@H]2OC
InChIInChI=1S/C12H20O4/c1-13-7-5-8(14-2)12-10(16-4)6-9(15-3)11(7)12/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1
InChIKeyOONOULLSPUKNPZ-XKNYDFJKSA-N
XLogP1.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene?
The IUPAC name of (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene (CID 101375364) is (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene.
What is the SMILES notation for (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene?
The canonical SMILES for (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene is CO[C@H]1C[C@H](OC)C2=C1[C@@H](OC)C[C@@H]2OC.
What is the InChIKey of (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene?
The InChIKey is OONOULLSPUKNPZ-XKNYDFJKSA-N. The full InChI is InChI=1S/C12H20O4/c1-13-7-5-8(14-2)12-10(16-4)6-9(15-3)11(7)12/h7-10H,5-6H2,1-4H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene?
(1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene has a molecular weight of 228.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S)-1,3,4,6-tetramethoxy-1,2,3,4,5,6-hexahydropentalene is sourced from PubChem (CID 101375364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).