(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde

C19H24O5 — CID 153274314

IUPAC(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@H](C)[C@H]1C=O)COC3=O
InChIInChI=1S/C19H24O5/c1-10-4-3-5-18(13(10)8-20)9-24-17(23)19-7-12(11(2)16(19)22)6-14(21)15(18)19/h8,10,12-15,21H,2-7,9H2,1H3/t10-,12+,13+,14+,15-,18-,19-/m0/s1
InChIKeyJULJGGDHXHCDQR-ZOVYKFEQSA-N
MW332.40 g/mol
LogP1.68
Rot. Bonds1

About (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde

(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde (PubChem CID 153274314) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde.

Molecular Properties

Compound Name(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde
PubChem CID153274314
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde
SMILESC=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@H](C)[C@H]1C=O)COC3=O
InChIInChI=1S/C19H24O5/c1-10-4-3-5-18(13(10)8-20)9-24-17(23)19-7-12(11(2)16(19)22)6-14(21)15(18)19/h8,10,12-15,21H,2-7,9H2,1H3/t10-,12+,13+,14+,15-,18-,19-/m0/s1
InChIKeyJULJGGDHXHCDQR-ZOVYKFEQSA-N
XLogP1.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde 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

(3'-formyl-7-hydroxy-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl) acetate
CID 162850964
[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
CID 163012346
(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
CID 13134769
[(1S,1'S,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate
CID 153274259
(4S,8R,9R,12S,14S,16R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 24884062
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 12040981
(1S,3'aR,5R,6S,7R,7'aR,9S,11R)-7,11-dihydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2-dione
CID 12067312
(1S,3'aR,5R,6S,7R,7'aR,9S,10R)-7-hydroxy-3'a,10-dimethylspiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione
CID 12067306
[(1S,1'R,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate
CID 10256481
[(1S,9R)-11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
CID 146159850
(1S,2S,8S,9S,11R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 154790650
[(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697969

Frequently Asked Questions

What is the IUPAC name of (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde?
The IUPAC name of (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde (CID 153274314) is (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde.
What is the SMILES notation for (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde?
The canonical SMILES for (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde is C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@H](C)[C@H]1C=O)COC3=O.
What is the InChIKey of (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde?
The InChIKey is JULJGGDHXHCDQR-ZOVYKFEQSA-N. The full InChI is InChI=1S/C19H24O5/c1-10-4-3-5-18(13(10)8-20)9-24-17(23)19-7-12(11(2)16(19)22)6-14(21)15(18)19/h8,10,12-15,21H,2-7,9H2,1H3/t10-,12+,13+,14+,15-,18-,19-/m0/s1.
What are the key properties of (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde?
(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde has a molecular weight of 332.40 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde is sourced from PubChem (CID 153274314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).