methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate

C13H20O5 — CID 146166580

IUPACmethyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate
SMILESCOC(=O)[C@@]12C=CC[C@@H]1C(CO)(CO)C[C@@H]2OC
InChIInChI=1S/C13H20O5/c1-17-10-6-12(7-14,8-15)9-4-3-5-13(9,10)11(16)18-2/h3,5,9-10,14-15H,4,6-8H2,1-2H3/t9-,10+,13+/m1/s1
InChIKeyVUBYNXYHAMAYMI-NRUUGDAUSA-N
MW256.30 g/mol
LogP0.11
Rot. Bonds4

About methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate

methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate (PubChem CID 146166580) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate
PubChem CID146166580
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate
SMILESCOC(=O)[C@@]12C=CC[C@@H]1C(CO)(CO)C[C@@H]2OC
InChIInChI=1S/C13H20O5/c1-17-10-6-12(7-14,8-15)9-4-3-5-13(9,10)11(16)18-2/h3,5,9-10,14-15H,4,6-8H2,1-2H3/t9-,10+,13+/m1/s1
InChIKeyVUBYNXYHAMAYMI-NRUUGDAUSA-N
XLogP0.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
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 methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate?
The IUPAC name of methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate (CID 146166580) is methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate is COC(=O)[C@@]12C=CC[C@@H]1C(CO)(CO)C[C@@H]2OC.
What is the InChIKey of methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate?
The InChIKey is VUBYNXYHAMAYMI-NRUUGDAUSA-N. The full InChI is InChI=1S/C13H20O5/c1-17-10-6-12(7-14,8-15)9-4-3-5-13(9,10)11(16)18-2/h3,5,9-10,14-15H,4,6-8H2,1-2H3/t9-,10+,13+/m1/s1.
What are the key properties of methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate?
methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,6aR)-6,6-bis(hydroxymethyl)-4-methoxy-1,4,5,6a-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 146166580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).