2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal

C20H26O5 — CID 102586906

IUPAC2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)C3CC(=O)[C@@]21CO3
InChIInChI=1S/C20H26O5/c1-10(8-21)11-4-5-13-12(6-11)16(23)17(24)18-19(2,3)15-7-14(22)20(13,18)9-25-15/h8,11-13,15,17-18,24H,1,4-7,9H2,2-3H3/t11-,12-,13-,15?,17-,18-,20-/m1/s1
InChIKeyVAXMIGRMYUFPSH-KFWCUILKSA-N
MW346.42 g/mol
LogP1.72
Rot. Bonds2

About 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal

2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal (PubChem CID 102586906) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal
PubChem CID102586906
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)C3CC(=O)[C@@]21CO3
InChIInChI=1S/C20H26O5/c1-10(8-21)11-4-5-13-12(6-11)16(23)17(24)18-19(2,3)15-7-14(22)20(13,18)9-25-15/h8,11-13,15,17-18,24H,1,4-7,9H2,2-3H3/t11-,12-,13-,15?,17-,18-,20-/m1/s1
InChIKeyVAXMIGRMYUFPSH-KFWCUILKSA-N
XLogP1.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal with MolForge

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Related Compounds

(1S,2S,5R,8S,10S,11R,13R)-7,10-dihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-9,16-dione
CID 101222267
(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione
CID 11824597
[(1S,2S,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
CID 171156795
2-(8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enal
CID 75011710
[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate
CID 16655292
(1S,2R,5R,7R,8R,9S,10R,12R,15R)-5-(3-hydroxyprop-1-en-2-yl)-11,11-dimethyl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecane-8,9,15-triol
CID 102586902
(4aR,4bS,7S,8aR,10aR)-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-9-one
CID 162859154
2-(2,6-dioxooxan-4-yl)but-2-enal
CID 73321500
2-[(1S,5S)-5-methoxy-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]prop-2-enal
CID 11507424
2-[(6S,7R)-6-ethenyl-4-hydroxy-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enal
CID 6711888
8a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,3,3a,4,5,6,7,8-octahydroazulen-1-one
CID 10376840
trans-(3R,5R)-2,3-dimethyl-2-(oxolan-2-yl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 102122538

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal?
The IUPAC name of 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal (CID 102586906) is 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal.
What is the SMILES notation for 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal?
The canonical SMILES for 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal is C=C(C=O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)C3CC(=O)[C@@]21CO3.
What is the InChIKey of 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal?
The InChIKey is VAXMIGRMYUFPSH-KFWCUILKSA-N. The full InChI is InChI=1S/C20H26O5/c1-10(8-21)11-4-5-13-12(6-11)16(23)17(24)18-19(2,3)15-7-14(22)20(13,18)9-25-15/h8,11-13,15,17-18,24H,1,4-7,9H2,2-3H3/t11-,12-,13-,15?,17-,18-,20-/m1/s1.
What are the key properties of 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal?
2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal has a molecular weight of 346.42 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5R,7R,9S,10R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecan-5-yl]prop-2-enal is sourced from PubChem (CID 102586906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).