(2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal

C22H32O4 — CID 164889792

IUPAC(2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal
SMILESC=CC#CC[C@@H](O)[C@]1(C)[C@H](C)CC[C@@]2([C@H](C)C=O)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C22H32O4/c1-5-6-7-8-18(24)20(4)16(2)9-10-21(17(3)15-23)11-12-22(19(20)21)25-13-14-26-22/h5,15-19,24H,1,8-14H2,2-4H3/t16-,17-,18-,19+,20+,21+/m1/s1
InChIKeySMTLEBKEIQSAPB-SQDPYLFBSA-N
MW360.49 g/mol
LogP3.34
Rot. Bonds4

About (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal

(2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal (PubChem CID 164889792) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal
PubChem CID164889792
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal
SMILESC=CC#CC[C@@H](O)[C@]1(C)[C@H](C)CC[C@@]2([C@H](C)C=O)CCC3(OCCO3)[C@H]21
InChIInChI=1S/C22H32O4/c1-5-6-7-8-18(24)20(4)16(2)9-10-21(17(3)15-23)11-12-22(19(20)21)25-13-14-26-22/h5,15-19,24H,1,8-14H2,2-4H3/t16-,17-,18-,19+,20+,21+/m1/s1
InChIKeySMTLEBKEIQSAPB-SQDPYLFBSA-N
XLogP3.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4R,5R,7aS)-7a-ethenyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]ethanone
CID 153280879
(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
methyl (2S)-2-[(1'R,2'R,3'aS,6'aR)-1'-cyano-1',2'-dimethylspiro[1,3-dioxolane-2,6'-3,4,5,6a-tetrahydro-2H-pentalene]-3'a-yl]propanoate
CID 164889794
(2R)-2-(2-ethyl-1,3-dioxolan-2-yl)propanal
CID 102311904
(3R)-5-[(2S,3S)-2,3-dimethyloxolan-2-yl]oxy-3-methylpentan-2-one
CID 6713652
(3'S,4'aR,5'R,8'aS)-5',8'a-dimethyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-2H-naphthalene]-1'-one
CID 125113752
ethyl (7S,8R)-7-ethenyl-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 56590225
2-(2-methyl-1,3-dioxolan-2-yl)pent-4-enal
CID 89008866
(3R)-1-[(4R,5R,7aR)-7a-ethynyl-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-yl]-3-[(4-methoxyphenyl)methoxymethyl]-3-methylpent-4-en-1-one
CID 153280921
1-(1,2,2,3-tetramethylcyclopentyl)prop-2-en-1-ol
CID 12621291
[(1'S,3'aR,4'S,7'aS)-7'a-methyl-1'-[(2S)-6-methylheptan-2-yl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydro-1H-indene]-4'-yl]methanol
CID 10936688
1-but-3-en-1-ynyl-2,2,6-trimethylcyclohexan-1-ol
CID 71372269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal?
The IUPAC name of (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal (CID 164889792) is (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal.
What is the SMILES notation for (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal?
The canonical SMILES for (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal is C=CC#CC[C@@H](O)[C@]1(C)[C@H](C)CC[C@@]2([C@H](C)C=O)CCC3(OCCO3)[C@H]21.
What is the InChIKey of (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal?
The InChIKey is SMTLEBKEIQSAPB-SQDPYLFBSA-N. The full InChI is InChI=1S/C22H32O4/c1-5-6-7-8-18(24)20(4)16(2)9-10-21(17(3)15-23)11-12-22(19(20)21)25-13-14-26-22/h5,15-19,24H,1,8-14H2,2-4H3/t16-,17-,18-,19+,20+,21+/m1/s1.
What are the key properties of (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal?
(2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal has a molecular weight of 360.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3'aS,6'R,7'R,7'aR)-7'-[(1R)-1-hydroxyhex-5-en-3-ynyl]-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanal is sourced from PubChem (CID 164889792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).