methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

C20H34O7 — CID 57121033

IUPACmethyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1C(=O)CC2CC(CC(C)(CO)CO)(CC(C)(CO)CO)CC21
InChIInChI=1S/C20H34O7/c1-18(9-21,10-22)7-20(8-19(2,11-23)12-24)5-13-4-15(25)16(14(13)6-20)17(26)27-3/h13-14,16,21-24H,4-12H2,1-3H3
InChIKeyWGXBGKCXUFXXOV-UHFFFAOYSA-N
MW386.49 g/mol
LogP0.52
Rot. Bonds9

About methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate

methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 57121033) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
PubChem CID57121033
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Namemethyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1C(=O)CC2CC(CC(C)(CO)CO)(CC(C)(CO)CO)CC21
InChIInChI=1S/C20H34O7/c1-18(9-21,10-22)7-20(8-19(2,11-23)12-24)5-13-4-15(25)16(14(13)6-20)17(26)27-3/h13-14,16,21-24H,4-12H2,1-3H3
InChIKeyWGXBGKCXUFXXOV-UHFFFAOYSA-N
XLogP0.52
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate (CID 57121033) is methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is COC(=O)C1C(=O)CC2CC(CC(C)(CO)CO)(CC(C)(CO)CO)CC21.
What is the InChIKey of methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is WGXBGKCXUFXXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7/c1-18(9-21,10-22)7-20(8-19(2,11-23)12-24)5-13-4-15(25)16(14(13)6-20)17(26)27-3/h13-14,16,21-24H,4-12H2,1-3H3.
What are the key properties of methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate?
methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-1,3,3a,4,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 57121033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).