[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate

C16H24O7 — CID 10568265

IUPAC[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)OC[C@@]12OC[C@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C16H24O7/c1-4-5-6-7-11(17)8-13(19)20-10-16-14(12(18)9-21-16)22-15(2,3)23-16/h4,12,14,18H,1,5-10H2,2-3H3/t12-,14-,16-/m0/s1
InChIKeyDACYDRAUPDGALD-NOLJZWGESA-N
MW328.36 g/mol
LogP1.08
Rot. Bonds8

About [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate

[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate (PubChem CID 10568265) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate.

Molecular Properties

Compound Name[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate
PubChem CID10568265
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate
SMILESC=CCCCC(=O)CC(=O)OC[C@@]12OC[C@H](O)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C16H24O7/c1-4-5-6-7-11(17)8-13(19)20-10-16-14(12(18)9-21-16)22-15(2,3)23-16/h4,12,14,18H,1,5-10H2,2-3H3/t12-,14-,16-/m0/s1
InChIKeyDACYDRAUPDGALD-NOLJZWGESA-N
XLogP1.08
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate with MolForge

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Related Compounds

[(2R)-hex-5-en-2-yl] 3-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
CID 101504519
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z)-octadec-9-enoate
CID 90411415
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;undec-10-enoic acid
CID 118865721
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 175195129
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 175457767
[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175504931
[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate
CID 10520445
[(2R,3S,4S)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxooct-7-enoate
CID 10541336
[(3aR,6S,6aR)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate
CID 10592524
[(2R,3S,4R)-2,3,4-trihydroxyoxolan-2-yl]methyl 3-oxodec-9-enoate
CID 10615312
[(6aS)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 3-oxooctanoate
CID 10616407
[(3aS,6S,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] 3-oxooctanoate
CID 10687860

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate?
The IUPAC name of [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate (CID 10568265) is [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate.
What is the SMILES notation for [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate?
The canonical SMILES for [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate is C=CCCCC(=O)CC(=O)OC[C@@]12OC[C@H](O)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate?
The InChIKey is DACYDRAUPDGALD-NOLJZWGESA-N. The full InChI is InChI=1S/C16H24O7/c1-4-5-6-7-11(17)8-13(19)20-10-16-14(12(18)9-21-16)22-15(2,3)23-16/h4,12,14,18H,1,5-10H2,2-3H3/t12-,14-,16-/m0/s1.
What are the key properties of [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate?
[(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate has a molecular weight of 328.36 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,6aS)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooct-7-enoate is sourced from PubChem (CID 10568265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).