(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde

C16H26O4 — CID 164889818

IUPAC(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde
SMILESC[C@@H]1C[C@@]2([C@H](C)CO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C16H26O4/c1-11-8-15(12(2)9-17)4-5-16(19-6-7-20-16)13(15)14(11,3)10-18/h10-13,17H,4-9H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyJCBMOGIFBGUUAC-UXXRCYHCSA-N
MW282.38 g/mol
LogP2.00
Rot. Bonds3

About (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde

(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde (PubChem CID 164889818) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde
PubChem CID164889818
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde
SMILESC[C@@H]1C[C@@]2([C@H](C)CO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C16H26O4/c1-11-8-15(12(2)9-17)4-5-16(19-6-7-20-16)13(15)14(11,3)10-18/h10-13,17H,4-9H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyJCBMOGIFBGUUAC-UXXRCYHCSA-N
XLogP2.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
The IUPAC name of (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde (CID 164889818) is (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde is C[C@@H]1C[C@@]2([C@H](C)CO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O.
What is the InChIKey of (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
The InChIKey is JCBMOGIFBGUUAC-UXXRCYHCSA-N. The full InChI is InChI=1S/C16H26O4/c1-11-8-15(12(2)9-17)4-5-16(19-6-7-20-16)13(15)14(11,3)10-18/h10-13,17H,4-9H2,1-3H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde?
(1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde has a molecular weight of 282.38 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aR)-3'a-[(2S)-1-hydroxypropan-2-yl]-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 164889818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).