(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C19H30O5 — CID 146208486

IUPAC(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\C[C@H]2CC(OC3CCCCO3)[C@H](CO)[C@H]2C1
InChIInChI=1S/C19H30O5/c20-12-16-15-10-13(5-1-2-6-18(21)22)9-14(15)11-17(16)24-19-7-3-4-8-23-19/h5,14-17,19-20H,1-4,6-12H2,(H,21,22)/b13-5+/t14-,15-,16+,17?,19?/m0/s1
InChIKeyQVMAAQLHQXDERB-JFBWSCPDSA-N
MW338.44 g/mol
LogP3.12
Rot. Bonds7

About (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 146208486) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID146208486
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESO=C(O)CCC/C=C1\C[C@H]2CC(OC3CCCCO3)[C@H](CO)[C@H]2C1
InChIInChI=1S/C19H30O5/c20-12-16-15-10-13(5-1-2-6-18(21)22)9-14(15)11-17(16)24-19-7-3-4-8-23-19/h5,14-17,19-20H,1-4,6-12H2,(H,21,22)/b13-5+/t14-,15-,16+,17?,19?/m0/s1
InChIKeyQVMAAQLHQXDERB-JFBWSCPDSA-N
XLogP3.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid with MolForge

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Related Compounds

(5E)-5-[(3aS,4S,5R,6aS)-4-[(E)-4,4-difluoro-8-oxooct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 139600983
5-[3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoic acid
CID 57099710
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
methyl (5E)-5-[(4R,5S)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208551
methyl (5E)-5-[(3aS,4R,5R)-4-[(E,4R)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 146208525
(5E)-5-[(3aS,5R,6aS)-4-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanal;methanol
CID 153353528
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 74764626

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 146208486) is (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is O=C(O)CCC/C=C1\C[C@H]2CC(OC3CCCCO3)[C@H](CO)[C@H]2C1.
What is the InChIKey of (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is QVMAAQLHQXDERB-JFBWSCPDSA-N. The full InChI is InChI=1S/C19H30O5/c20-12-16-15-10-13(5-1-2-6-18(21)22)9-14(15)11-17(16)24-19-7-3-4-8-23-19/h5,14-17,19-20H,1-4,6-12H2,(H,21,22)/b13-5+/t14-,15-,16+,17?,19?/m0/s1.
What are the key properties of (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
(5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 338.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3aS,4S,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 146208486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).