methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate

C25H40O8 — CID 22840112

IUPACmethyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate
SMILESCOC(=O)COCC(CO)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2COC1CCCCO1
InChIInChI=1S/C25H40O8/c1-28-23(27)16-29-14-19(13-26)17-10-18-12-22(33-25-7-3-5-9-31-25)21(20(18)11-17)15-32-24-6-2-4-8-30-24/h11,18-22,24-26H,2-10,12-16H2,1H3/t18?,19?,20?,21-,22-,24?,25?/m1/s1
InChIKeyFFORFAXGFRPGPK-QESJASEPSA-N
MW468.59 g/mol
LogP2.82
Rot. Bonds11

About methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate

methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate (PubChem CID 22840112) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate
PubChem CID22840112
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Namemethyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate
SMILESCOC(=O)COCC(CO)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2COC1CCCCO1
InChIInChI=1S/C25H40O8/c1-28-23(27)16-29-14-19(13-26)17-10-18-12-22(33-25-7-3-5-9-31-25)21(20(18)11-17)15-32-24-6-2-4-8-30-24/h11,18-22,24-26H,2-10,12-16H2,1H3/t18?,19?,20?,21-,22-,24?,25?/m1/s1
InChIKeyFFORFAXGFRPGPK-QESJASEPSA-N
XLogP2.82
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate with MolForge

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Related Compounds

methyl 2-[3-methylsulfonyloxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate
CID 22840128
methyl 2-[2-[(3aR,4R,5R,6aS)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-3-methylsulfonyloxypropoxy]acetate
CID 10327143
methyl 2-[(1R,2S)-2-(methoxymethyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]acetate
CID 22828442
methyl 2-[(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-3-phenylmethoxypropanoate
CID 10100470
methyl 2-[1-[4-[2-methyl-8-(oxan-2-yloxy)undeca-2,9-dien-6-yl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-methylsulfonyloxypropan-2-yl]oxyacetate
CID 173407741
methyl 2-hydroxyacetate;2-(oxan-2-yloxy)oxane
CID 67915115
[6-methylsulfonyloxy-5-[(4R,5R)-5-(oxan-2-yloxy)-4-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]hexyl] acetate
CID 88602398
methyl 2-[(1S,2R,3S)-3-(oxan-2-yloxy)-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]acetate
CID 22828441
methyl 4-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-2-methylbut-3-enoate
CID 70450056
(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-2-methyl-7-(oxan-2-yloxy)-3,5a,6,7,8,8a-hexahydrocyclopenta[b]oxepine-2-carboxylic acid
CID 90000742
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate?
The IUPAC name of methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate (CID 22840112) is methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate.
What is the SMILES notation for methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate?
The canonical SMILES for methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate is COC(=O)COCC(CO)C1=CC2C(C1)C[C@@H](OC1CCCCO1)[C@@H]2COC1CCCCO1.
What is the InChIKey of methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate?
The InChIKey is FFORFAXGFRPGPK-QESJASEPSA-N. The full InChI is InChI=1S/C25H40O8/c1-28-23(27)16-29-14-19(13-26)17-10-18-12-22(33-25-7-3-5-9-31-25)21(20(18)11-17)15-32-24-6-2-4-8-30-24/h11,18-22,24-26H,2-10,12-16H2,1H3/t18?,19?,20?,21-,22-,24?,25?/m1/s1.
What are the key properties of methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate?
methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate has a molecular weight of 468.59 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-2-[(4S,5R)-5-(oxan-2-yloxy)-4-(oxan-2-yloxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propoxy]acetate is sourced from PubChem (CID 22840112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).