(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde

C21H32O5 — CID 130227781

IUPAC(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde
SMILESC[C@]1([C@H]2CC[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]2C=O)CC[C@H]2C[C@@H]1[C@H](O)O2
InChIInChI=1S/C21H32O5/c1-19(6-3-13-11-17(19)18(23)26-13)15-4-7-20(2)16(14(15)12-22)5-8-21(20)24-9-10-25-21/h12-18,23H,3-11H2,1-2H3/t13-,14+,15-,16-,17+,18+,19+,20-/m0/s1
InChIKeyIFZRGTKVTJXKFV-VKCHCZRYSA-N
MW364.48 g/mol
LogP2.89
Rot. Bonds2

About (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde

(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde (PubChem CID 130227781) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde.

Molecular Properties

Compound Name(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde
PubChem CID130227781
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde
SMILESC[C@]1([C@H]2CC[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]2C=O)CC[C@H]2C[C@@H]1[C@H](O)O2
InChIInChI=1S/C21H32O5/c1-19(6-3-13-11-17(19)18(23)26-13)15-4-7-20(2)16(14(15)12-22)5-8-21(20)24-9-10-25-21/h12-18,23H,3-11H2,1-2H3/t13-,14+,15-,16-,17+,18+,19+,20-/m0/s1
InChIKeyIFZRGTKVTJXKFV-VKCHCZRYSA-N
XLogP2.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde with MolForge

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Related Compounds

(3aS,4R,5S,7aS)-5-[(1S,2R,5S)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-indene-4-carbaldehyde
CID 140798767
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
CID 69133323
CID 69133323
CID 87709625
CID 87709625
CID 166581515
CID 166581515
(10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-6,7-diol
CID 54453194
CID 69010883
CID 69010883
CID 123595851
CID 123595851
(1aR,1bS,5aS,6S,6aS)-1b-methylspiro[1,1a,2,4,5,5a,6,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]-6-carbaldehyde
CID 135045495
(2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol
CID 129044676
[(4'R,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
CID 70643533

Frequently Asked Questions

What is the IUPAC name of (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde?
The IUPAC name of (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde (CID 130227781) is (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde.
What is the SMILES notation for (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde?
The canonical SMILES for (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde is C[C@]1([C@H]2CC[C@@]3(C)[C@@H](CCC34OCCO4)[C@@H]2C=O)CC[C@H]2C[C@@H]1[C@H](O)O2.
What is the InChIKey of (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde?
The InChIKey is IFZRGTKVTJXKFV-VKCHCZRYSA-N. The full InChI is InChI=1S/C21H32O5/c1-19(6-3-13-11-17(19)18(23)26-13)15-4-7-20(2)16(14(15)12-22)5-8-21(20)24-9-10-25-21/h12-18,23H,3-11H2,1-2H3/t13-,14+,15-,16-,17+,18+,19+,20-/m0/s1.
What are the key properties of (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde?
(3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde has a molecular weight of 364.48 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,4'R,5'S,7'aS)-5'-[(1S,2R,5S,7R)-7-hydroxy-2-methyl-6-oxabicyclo[3.2.1]octan-2-yl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-carbaldehyde is sourced from PubChem (CID 130227781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).