[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C22H30O5 — CID 156620293

IUPAC[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@]23C(OC(C)=O)[C@@H]1CC[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O
InChIInChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14+,15-,17-,19?,21+,22+/m1/s1
InChIKeyLSUXOKVMORWDLT-VBSUCJMDSA-N
MW374.48 g/mol
LogP2.85
Rot. Bonds1

About [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 156620293) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID156620293
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESC=C1C(=O)[C@]23C(OC(C)=O)[C@@H]1CC[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O
InChIInChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14+,15-,17-,19?,21+,22+/m1/s1
InChIKeyLSUXOKVMORWDLT-VBSUCJMDSA-N
XLogP2.85
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Related Compounds

(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162841876
[(1R,2R,5S,9S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10067215
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
(1R,2R,4S,6S,9R,10S,13S,16R)-2,6,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 45271567
4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione
CID 162867887
[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate
CID 163978970
[(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162882922
(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione
CID 134353353
(1R,2R,4S,12R,13S,16S,19R)-8-amino-2,19-dihydroxy-5,5,12-trimethyl-17-methylidene-9-thia-7-azapentacyclo[14.2.1.01,13.04,12.06,10]nonadeca-6(10),7-dien-18-one
CID 176878015
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 156620293) is [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is C=C1C(=O)[C@]23C(OC(C)=O)[C@@H]1CC[C@H]2[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O.
What is the InChIKey of [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is LSUXOKVMORWDLT-VBSUCJMDSA-N. The full InChI is InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14+,15-,17-,19?,21+,22+/m1/s1.
What are the key properties of [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 374.48 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 156620293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).