(Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid

C24H42O6 — CID 175115791

IUPAC(Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23(26)27)24(28)18-30-21-20(25)17-29-22(21)24/h9-10,19-22,25,28H,2-8,11-18H2,1H3,(H,26,27)/b10-9-/t19?,20-,21-,22+,24+/m1/s1
InChIKeyNWUKJZKHZSWYHF-CWXPDWONSA-N
MW426.59 g/mol
LogP4.22
Rot. Bonds16

About (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid

(Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid (PubChem CID 175115791) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid
PubChem CID175115791
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name(Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(C(=O)O)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C24H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23(26)27)24(28)18-30-21-20(25)17-29-22(21)24/h9-10,19-22,25,28H,2-8,11-18H2,1H3,(H,26,27)/b10-9-/t19?,20-,21-,22+,24+/m1/s1
InChIKeyNWUKJZKHZSWYHF-CWXPDWONSA-N
XLogP4.22
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid?
The IUPAC name of (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid (CID 175115791) is (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid.
What is the SMILES notation for (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid?
The canonical SMILES for (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(C(=O)O)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid?
The InChIKey is NWUKJZKHZSWYHF-CWXPDWONSA-N. The full InChI is InChI=1S/C24H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23(26)27)24(28)18-30-21-20(25)17-29-22(21)24/h9-10,19-22,25,28H,2-8,11-18H2,1H3,(H,26,27)/b10-9-/t19?,20-,21-,22+,24+/m1/s1.
What are the key properties of (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid?
(Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid has a molecular weight of 426.59 g/mol, XLogP of 4.22, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]octadec-9-enoic acid is sourced from PubChem (CID 175115791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).