(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde

C16H24O5 — CID 13304985

IUPAC(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC1CCCCO1)OCCO3
InChIInChI=1S/C16H24O5/c17-10-13-12-9-16(19-5-6-20-16)8-11(12)7-14(13)21-15-3-1-2-4-18-15/h10-15H,1-9H2/t11-,12+,13-,14-,15?/m1/s1
InChIKeyWKHABZCAXVPULO-PFNKYVCDSA-N
MW296.36 g/mol
LogP1.89
Rot. Bonds3

About (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde

(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (PubChem CID 13304985) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
PubChem CID13304985
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC1CCCCO1)OCCO3
InChIInChI=1S/C16H24O5/c17-10-13-12-9-16(19-5-6-20-16)8-11(12)7-14(13)21-15-3-1-2-4-18-15/h10-15H,1-9H2/t11-,12+,13-,14-,15?/m1/s1
InChIKeyWKHABZCAXVPULO-PFNKYVCDSA-N
XLogP1.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde with MolForge

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Related Compounds

1-[(3R)-4-(oxan-2-yloxy)-1-adamantyl]ethanone
CID 122498939
trans-(1R,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 124784404
cis-(1S,2R)-2-[(2S)-oxan-2-yl]oxycyclopropan-1-amine
CID 86316698
[(1R,2R,2'S,3aR,6aS)-2-(oxan-2-yloxy)-1-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]spiro[2,3,3a,4,6,6a-hexahydro-1H-pentalene-5,3'-oxirane]-2'-yl]methanol
CID 11754832
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18648334
9-(1,3-benzodioxol-5-yl)-8-nitro-7-(oxan-2-yloxy)-1,4-dioxaspiro[4.5]decane
CID 559268
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 87567584
[(1R,2R,4S,7S,9R,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
CID 94037251
[(1S,2R,4S,7R,9S,10S)-9-[(2R)-oxan-2-yl]oxy-2-tricyclo[5.2.1.04,10]decanyl] methanesulfonate
CID 124783280
(1R,5S,6R)-1,3,3-trimethyl-5-[(2R)-oxan-2-yl]oxy-7-oxabicyclo[4.1.0]heptane
CID 98538924
2-[(1S,2S)-2-methylcyclohexyl]oxyoxane
CID 10104198

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (CID 13304985) is (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is O=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC1CCCCO1)OCCO3.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The InChIKey is WKHABZCAXVPULO-PFNKYVCDSA-N. The full InChI is InChI=1S/C16H24O5/c17-10-13-12-9-16(19-5-6-20-16)8-11(12)7-14(13)21-15-3-1-2-4-18-15/h10-15H,1-9H2/t11-,12+,13-,14-,15?/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
(1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde has a molecular weight of 296.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aS)-2'-(oxan-2-yloxy)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 13304985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).