[(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

C22H28O6 — CID 171156795

IUPAC[(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
SMILESC=C1C2CC[C@@H]3[C@](C2)(C(=O)[C@@H](O)[C@@H]2C(C)(C)[C@H]4CC(=O)[C@@]32CO4)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12?,13-,15-,16+,17-,19-,21-,22-/m1/s1
InChIKeyDCULYKVTBAXAER-JSUSTYNOSA-N
MW388.46 g/mol
LogP1.83
Rot. Bonds1

About [(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

[(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 (PubChem CID 171156795) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171156795
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(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
SMILESC=C1C2CC[C@@H]3[C@](C2)(C(=O)[C@@H](O)[C@@H]2C(C)(C)[C@H]4CC(=O)[C@@]32CO4)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12?,13-,15-,16+,17-,19-,21-,22-/m1/s1
InChIKeyDCULYKVTBAXAER-JSUSTYNOSA-N
XLogP1.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 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,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,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
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
(1S,4S,6S,8R,9R,12R,13R,16R,18R)-6,9,18-trihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,11-dione
CID 163045611
15-acetyloxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-9-carboxylic acid
CID 163073034
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
11-hydroxy-4'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,9'-6,10-dioxatricyclo[5.2.1.04,8]decane]-2-one
CID 74022311
[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
CID 163067591
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
[(1R,2R,4R,6S,10S,11S)-2-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 59284317
[(1R,2R,3R,4S,6R,7S,9S,10S,11S,13S)-2,3,6-triacetyloxy-7-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10768649

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C2CC[C@@H]3[C@](C2)(C(=O)[C@@H](O)[C@@H]2C(C)(C)[C@H]4CC(=O)[C@@]32CO4)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is DCULYKVTBAXAER-JSUSTYNOSA-N. The full InChI is InChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3/t12?,13-,15-,16+,17-,19-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.46 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171156795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).