methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate

C19H28F2O6 — CID 15337135

IUPACmethyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
SMILESCOC(=O)CCC/C=C1\O[C@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@H]2C1(F)F
InChIInChI=1S/C19H28F2O6/c1-24-16(23)7-3-2-6-15-19(20,21)18-12(11-22)13(10-14(18)26-15)27-17-8-4-5-9-25-17/h6,12-14,17-18,22H,2-5,7-11H2,1H3/b15-6-/t12-,13+,14-,17?,18+/m0/s1
InChIKeyHFSGTFKYLXSVSU-AFSKWFBBSA-N
MW390.42 g/mol
LogP2.79
Rot. Bonds7

About methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate

methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 15337135) has the molecular formula C19H28F2O6 and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID15337135
Molecular FormulaC19H28F2O6
Molecular Weight390.42 g/mol
Exact Mass390.19
IUPAC Namemethyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
SMILESCOC(=O)CCC/C=C1\O[C@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@H]2C1(F)F
InChIInChI=1S/C19H28F2O6/c1-24-16(23)7-3-2-6-15-19(20,21)18-12(11-22)13(10-14(18)26-15)27-17-8-4-5-9-25-17/h6,12-14,17-18,22H,2-5,7-11H2,1H3/b15-6-/t12-,13+,14-,17?,18+/m0/s1
InChIKeyHFSGTFKYLXSVSU-AFSKWFBBSA-N
XLogP2.79
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate (CID 15337135) is methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate is COC(=O)CCC/C=C1\O[C@H]2C[C@@H](OC3CCCCO3)[C@H](CO)[C@H]2C1(F)F.
What is the InChIKey of methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is HFSGTFKYLXSVSU-AFSKWFBBSA-N. The full InChI is InChI=1S/C19H28F2O6/c1-24-16(23)7-3-2-6-15-19(20,21)18-12(11-22)13(10-14(18)26-15)27-17-8-4-5-9-25-17/h6,12-14,17-18,22H,2-5,7-11H2,1H3/b15-6-/t12-,13+,14-,17?,18+/m0/s1.
What are the key properties of methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate?
methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 390.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 15337135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).