[(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate

C22H32O4 — CID 101442634

IUPAC[(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate
SMILESC=C1C2=C[C@H](OC(C)=O)[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@]1(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C22H32O4/c1-13-8-7-10-22(6)20(26-22)19(24)17-12-18(25-16(4)23)15(3)21(5,11-9-13)14(17)2/h8,12,15,18-20,24H,2,7,9-11H2,1,3-6H3/b13-8+/t15-,18+,19-,20-,21-,22+/m1/s1
InChIKeyHGSNNMBBSUAMEL-RJSTYANVSA-N
MW360.49 g/mol
LogP4.10
Rot. Bonds1

About [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate

[(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate (PubChem CID 101442634) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate
PubChem CID101442634
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate
SMILESC=C1C2=C[C@H](OC(C)=O)[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@]1(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C22H32O4/c1-13-8-7-10-22(6)20(26-22)19(24)17-12-18(25-16(4)23)15(3)21(5,11-9-13)14(17)2/h8,12,15,18-20,24H,2,7,9-11H2,1,3-6H3/b13-8+/t15-,18+,19-,20-,21-,22+/m1/s1
InChIKeyHGSNNMBBSUAMEL-RJSTYANVSA-N
XLogP4.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate with MolForge

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Related Compounds

(3S,5R,8E,12R,13S,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224744
(3S,5R,8E,12R,13R,14S)-14-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-2-one
CID 95224745
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
[(1S,4R,7E,11E,14S,15R)-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-14-yl] acetate
CID 23424637
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060
[(1R,2R,4S,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163074241
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
[(1S,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate?
The IUPAC name of [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate (CID 101442634) is [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate.
What is the SMILES notation for [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate?
The canonical SMILES for [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate is C=C1C2=C[C@H](OC(C)=O)[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@]1(C)O[C@@H]1[C@@H]2O.
What is the InChIKey of [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate?
The InChIKey is HGSNNMBBSUAMEL-RJSTYANVSA-N. The full InChI is InChI=1S/C22H32O4/c1-13-8-7-10-22(6)20(26-22)19(24)17-12-18(25-16(4)23)15(3)21(5,11-9-13)14(17)2/h8,12,15,18-20,24H,2,7,9-11H2,1,3-6H3/b13-8+/t15-,18+,19-,20-,21-,22+/m1/s1.
What are the key properties of [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate?
[(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,8E,12S,13S,14S)-2-hydroxy-5,9,12,13-tetramethyl-16-methylidene-4-oxatricyclo[10.3.1.03,5]hexadeca-1(15),8-dien-14-yl] acetate is sourced from PubChem (CID 101442634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).