(3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde

C18H30O4 — CID 164889768

IUPAC(3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde
SMILESC[C@@H]1[C@@H](C)C[C@@]2([C@H](C)CO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C18H30O4/c1-12-9-17(13(2)10-19)5-6-18(21-7-8-22-18)15(17)16(4,11-20)14(12)3/h11-15,19H,5-10H2,1-4H3/t12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyHXHQWXMSGCJUNR-JXMXSTLTSA-N
MW310.43 g/mol
LogP2.64
Rot. Bonds3

About (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde

(3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde (PubChem CID 164889768) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde
PubChem CID164889768
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde
SMILESC[C@@H]1[C@@H](C)C[C@@]2([C@H](C)CO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O
InChIInChI=1S/C18H30O4/c1-12-9-17(13(2)10-19)5-6-18(21-7-8-22-18)15(17)16(4,11-20)14(12)3/h11-15,19H,5-10H2,1-4H3/t12-,13+,14+,15-,16+,17+/m0/s1
InChIKeyHXHQWXMSGCJUNR-JXMXSTLTSA-N
XLogP2.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
The IUPAC name of (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde (CID 164889768) is (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
The canonical SMILES for (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde is C[C@@H]1[C@@H](C)C[C@@]2([C@H](C)CO)CCC3(OCCO3)[C@H]2[C@]1(C)C=O.
What is the InChIKey of (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
The InChIKey is HXHQWXMSGCJUNR-JXMXSTLTSA-N. The full InChI is InChI=1S/C18H30O4/c1-12-9-17(13(2)10-19)5-6-18(21-7-8-22-18)15(17)16(4,11-20)14(12)3/h11-15,19H,5-10H2,1-4H3/t12-,13+,14+,15-,16+,17+/m0/s1.
What are the key properties of (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde?
(3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde has a molecular weight of 310.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6S,7aR)-7a-[(2S)-1-hydroxypropan-2-yl]-4,5,6-trimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carbaldehyde is sourced from PubChem (CID 164889768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).