(3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde

C17H26O4 — CID 164889863

IUPAC(3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde
SMILESC[C@@H]1CC[C@@]2([C@H](C)C=O)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C17H26O4/c1-12-4-5-16(13(2)10-18)6-7-17(20-8-9-21-17)14(16)15(12,3)11-19/h10-14H,4-9H2,1-3H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyKJAZJIDSOMJAJD-LJIZCISZSA-N
MW294.39 g/mol
LogP2.60
Rot. Bonds3

About (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde

(3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde (PubChem CID 164889863) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde
PubChem CID164889863
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde
SMILESC[C@@H]1CC[C@@]2([C@H](C)C=O)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C17H26O4/c1-12-4-5-16(13(2)10-18)6-7-17(20-8-9-21-17)14(16)15(12,3)11-19/h10-14H,4-9H2,1-3H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyKJAZJIDSOMJAJD-LJIZCISZSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
The IUPAC name of (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde (CID 164889863) is (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
The canonical SMILES for (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde is C[C@@H]1CC[C@@]2([C@H](C)C=O)CCC3(OCCO3)[C@H]2[C@]1(C)C=O.
What is the InChIKey of (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
The InChIKey is KJAZJIDSOMJAJD-LJIZCISZSA-N. The full InChI is InChI=1S/C17H26O4/c1-12-4-5-16(13(2)10-18)6-7-17(20-8-9-21-17)14(16)15(12,3)11-19/h10-14H,4-9H2,1-3H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
(3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde has a molecular weight of 294.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-4,5-dimethyl-7a-[(2S)-1-oxopropan-2-yl]spiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde is sourced from PubChem (CID 164889863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).