(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one

C28H48O6 — CID 10528748

IUPAC(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
SMILESCCCCCCCC/C=C\CCCCCCCC(O)C1C[C@]2(CO[C@@H]3OC(C)(C)O[C@@H]32)OC1=O
InChIInChI=1S/C28H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)22-20-28(33-25(22)30)21-31-26-24(28)32-27(2,3)34-26/h11-12,22-24,26,29H,4-10,13-21H2,1-3H3/b12-11-/t22?,23?,24-,26+,28+/m0/s1
InChIKeyCFKIXVQZBXSUFJ-WROJWPILSA-N
MW480.69 g/mol
LogP6.19
Rot. Bonds16

About (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one

(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one (PubChem CID 10528748) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
PubChem CID10528748
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Name(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
SMILESCCCCCCCC/C=C\CCCCCCCC(O)C1C[C@]2(CO[C@@H]3OC(C)(C)O[C@@H]32)OC1=O
InChIInChI=1S/C28H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)22-20-28(33-25(22)30)21-31-26-24(28)32-27(2,3)34-26/h11-12,22-24,26,29H,4-10,13-21H2,1-3H3/b12-11-/t22?,23?,24-,26+,28+/m0/s1
InChIKeyCFKIXVQZBXSUFJ-WROJWPILSA-N
XLogP6.19
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one with MolForge

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Related Compounds

methyl (1R,4S,5S,6S,8R,10S,11S,14S)-6-hydroxy-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
CID 162981234
(5S)-5-[(2R,5S)-5-[(Z,1R,2S,3S,6R,7S,8R)-1,3-dihydroxy-7-methoxy-2,6-dimethyl-8-(2-methyl-1,3-dioxolan-2-yl)non-4-enyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 10874558
5-[(3aR,4R,6aR)-2-methoxy-4-[(E)-oct-1-enyl]-5-oxo-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-yl]-5-(oxan-2-yloxy)pentanoic acid
CID 70516304
(4,4-Dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2-methyl-3-[6-(2-methylpropyl)cyclohex-3-en-1-yl]propanoate
CID 71096771
3,6,6a-trihydroxy-6-[5-hydroxy-2-(1-hydroxyoct-7-enyl)oxolan-3-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 89194671
(2S)-2-[[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117634891
(2S)-2-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117665444
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-9,12-dienoic acid
CID 123307862
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadec-9-enoic acid
CID 123414719
2-[(4-Hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
CID 123961678
18-[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,4-dioxooxolan-3-yl]octadeca-6,9,12-trienoic acid
CID 123965533
(E)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]docos-13-enoic acid
CID 140157591

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one?
The IUPAC name of (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one (CID 10528748) is (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one.
What is the SMILES notation for (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one?
The canonical SMILES for (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one is CCCCCCCC/C=C\CCCCCCCC(O)C1C[C@]2(CO[C@@H]3OC(C)(C)O[C@@H]32)OC1=O.
What is the InChIKey of (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one?
The InChIKey is CFKIXVQZBXSUFJ-WROJWPILSA-N. The full InChI is InChI=1S/C28H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(29)22-20-28(33-25(22)30)21-31-26-24(28)32-27(2,3)34-26/h11-12,22-24,26,29H,4-10,13-21H2,1-3H3/b12-11-/t22?,23?,24-,26+,28+/m0/s1.
What are the key properties of (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one?
(3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one has a molecular weight of 480.69 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-3'-[(Z)-1-hydroxyoctadec-9-enyl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one is sourced from PubChem (CID 10528748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).